UCSF

ZINC01587831

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 Yes

Popular Name: 2-AMINOHEPTANE 2-AMINOHEPTANE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 123-82-0 , 44745-29-1 , 6240-90-0 , 6411-75-2 , 6411-75-2, 123-82-0 [tuam , 6411-75-2, 123-82-0 [tuaminoheptane] , [123-82-0] , [6240-90-0]

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) 1.97 3.34 -38.43 3 1 1 28 116.228 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 142 TCI
BP [°C] 142 - 144 Acros Organics
Boiling_Point 142-144? Alfa-Aesar
Boiling_Point 142-144° Alfa-Aesar
Melting_Point 289-291? Alfa-Aesar
Melting_Point 289-291° Alfa-Aesar
Purity 95% Fluorochem
Therapy adrenergic agonist SMDC MicroSource
Hazard C: Corrosive Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H332: Harmful if inhaled; H302: Harmful if swallowed; H318: Causes serious eye damage; H226: Flammable liquid and vapor Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accid Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-2-E Mu Opioid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 14 1.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 14 1.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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