UCSF

ZINC00157595

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 9 Yes

Popular Name: 4-Fluorobenzylamine 4-Fluorobenzylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 140-75-0 , 659-41-6 , N/A , [140-75-0]

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) 1.29 2.6 -48.5 3 1 1 28 126.154 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.84e-01 g/l DrugBank-experimental
Boiling_Point 182-183? Alfa-Aesar
Boiling_Point 182-183° Alfa-Aesar
BP 183 TCI
BP [°C] 183 - 185 Acros Organics
BP 183° Matrix Scientific
Purity 97% Matrix Scientific
Warnings AIR SENSITIVE, CORROSIVE Matrix Scientific
Hazard C: Corrosive Acros Organics
Warnings Corrosive/Air Sensitive Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H318: Causes serious eye damage; H312: Harmful in contact with skin; 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
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 430 0.99 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRY1_HUMAN P07477 Trypsin I, Human 430 0.99 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 430 0.99 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism

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

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