UCSF

ZINC00164422

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 9 Yes

Popular Name: 3-Chlorobenzylamine 3-Chlorobenzylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4152-90-3 , [4152-90-3]

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) 1.78 3.04 -45.95 3 1 1 28 142.609 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 107-109°/12mm Oakwood Chemical
BP 107-109°C/12mm Fluorochem
BP [°C] 110 - 112 (p=17 torr) Acros Organics
BP 226 TCI
Boiling_Point 226? Alfa-Aesar
Boiling_Point 226° Alfa-Aesar
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H318: Causes serious eye damage; H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H332: Harmful if inhaled 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 R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; 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 9000 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 9000 0.78 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.