UCSF

ZINC00404005

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 10 Yes

Popular Name: 2,3-Dichlorobenzylamine 2,3-Dichlorobenzylamine

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CAS Numbers: 39226-95-4 , [39226-95-4]

Download: MOL2 SDF SMILES Flexibase

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) 2.38 -2 -42.55 3 1 1 27 177.054 1 ↓
Hi High (pH 8-9.5) 0.75 4.44 -93.99 9 10 2 165 475.479 5 ↓

Vendor Notes

Note Type Comments Provided By
BP 124-126/15mm Matrix Scientific
Boiling_Point 124-126?/15mm Alfa-Aesar
Boiling_Point 124-126°/15mm Alfa-Aesar
BP [°C] 136 - 140 (p=18 torr) Acros Organics
BP 140 TCI
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
Warnings Corrosive/Irritant Matrix Scientific
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage Acros Organics
Warnings IRRITANT, CORROSIVE Matrix Scientific
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase 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 for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R34: Causes burns. Acros Organics
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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 600 0.87 Binding ≤ 1μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 600 0.87 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.