UCSF

ZINC02141051

Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 9 Yes

Other Names:

"3-Piperidinecarboxylic acid, 98%"

(+/-)-3-PIPERIDINE CARBOXYLIC ACID

(+/-)-Piperidine-3-carboxylic acid

(+/-)-Piperidine-3-carboxylic acid(DL-Nipecotic acid)

(3r)-(-)-piperidin-3-ylcarboxylic acid

(3R)-(-)-Piperidine-3-carboxylic acid

(3R)-hexahydronicotinic acid zwitterion; (3R)-nipecotic acid zwitterion; (3R)-piperidine-3-carboxylate; (3R)-piperidine-3-carboxylic acid zwitterion; (R)-piperidine-3-carboxylic acid zwitterion; (R)-piperidinium-3-carboxylate

(3R)-piperidine-3-carboxylic acid

(3R)-piperidine-3-carboxylic acid hydrochloride

(DL-Nipecotic acid)

(R)-(-)-3-Piperidinecarboxylic acid

(R)-(-)-3-Piperidinecarboxylic Acid Hydrochloride

(R)-(-)-Nipecotic acid

(R)-(-)-NipecoticAcid

(R)-(-)-Piperidine-3-carboxylic acid

(R)-3-Piperidinecarboxylic Acid hydrochloride

(R)-nipecotic acid zwitterion

(R)-Piperidine-3-carboxylic acid

(R)-piperidine-3-carboxylic acid hcl

(R)-Piperidine-3-carboxylic acid hydrochloride

(R)-Piperidine-3-carboxylicacid hydrochloride

(R)-Piperidine-3-carboxylicacidhydrochloride

(S)-(+)-Nipecotic acid

(S)-(+)-NipecoticAcid

(S)-nipecotic acid

()-Nipecotic acid

3-piperidinecarboxylic acid

3-piperidinecarboxylic acid; Piperidine-3-carboxylic acid; hexahydronicotinic acid

AM-1714

D(-)-Nipecotic acid

D-Nip-OH

D-Nipecotic acid, 96+%

DNC005811

DNC012868

EINECS 207-873-9; LS-114607; Nipecotic acid; Piperidine-3-carboxylic acid

H-DL-Nip-OH

MFCD00005992

MFCD00211280

MFCD01630787

MFCD09743862

N/A

NA

Nicotinic acid

Nipecotic acid

Nipecotic acid, 98%

NipecoticAcid

OS-7493

Piperidine-3-carboxylic acid 98%

Piperidine-3-carboxylic acid hydrochloride

PIPERIDINECARBOXYLICACI

QB-7918

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.23 2.96 -53.77 2 3 0 57 129.159 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 246 - 253 Acros Organics
Melting_Point 250-255? Alfa-Aesar
MP 261° Oakwood Chemical
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Fluorochem
Purity 98% Matrix Scientific
Purity 98.0% APIChem
Melting_Point ca 261? dec. Alfa-Aesar
Melting_Point ca 261° dec. Alfa-Aesar
MP ca 261°(dec) Matrix Scientific
Therapy GABA uptake inhibitor SMDC Life and Maybridge (building blocks)
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
UniProt Database Links RAPL_STRHY ChEBI
UniProt Database Links RSAM_PSESP ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID WO2000071506A2 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 10 1.24 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.79 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8511 0.79 Binding ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 5), Other Other 5200 0.82 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 5000 0.82 Functional ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 8000 0.79 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10.1 1.24 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10.1 1.24 Binding ≤ 10μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 8000 0.79 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 1880 0.89 Binding ≤ 10μM
SC6A1_MOUSE P31648 GABA Transporter 1, Mouse 8511.38038 0.79 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5200 0.82 Binding ≤ 10μM
S6A12_RAT P48056 Betaine Transporter, Rat 6000 0.81 Functional ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 6000 0.81 Functional ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 6000 0.81 Functional ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 6000 0.81 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3800 0.84 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Amino acid transport across the plasma membrane
G alpha (i) signalling events
Na+/Cl- dependent neurotransmitter transporters
Reuptake of GABA

Analogs ( Draw Identity 99% 90% 80% 70% )