UCSF

ZINC16034387

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2008 6 No

Popular Name: 3-Aminocrotononitrile 3-Aminocrotononitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1118-61-2 , [1118-61-2]

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) 0.51 1.22 -7.3 2 2 0 50 82.106 0 ↓
Ref Reference (pH 7) 0.51 1.15 -7.29 2 2 0 50 82.106 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 120?/4mm Alfa-Aesar
Boiling_Point 120°/4mm Alfa-Aesar
MP 70 - 75 Enamine Building Blocks
MP 70...75 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Melting_Point ca 70-75? Alfa-Aesar
Melting_Point ca 70-75° Alfa-Aesar
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed; 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing; P312: Call Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R43: May cause sensitisation by skin contact. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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

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