UCSF

ZINC00164370

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: 3,4-(Methylenedioxy)aniline 3,4-(Methylenedioxy)aniline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14268-66-7 , 2620-45-3 , [14268-66-7] , [2620-45-3]

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) 0.90 1.01 -6.11 2 3 0 44 137.138 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 144 (p=16 torr) Acros Organics
Boiling_Point 144?/16mm Alfa-Aesar
Boiling_Point 144°/16mm Alfa-Aesar
BP 156 / 30 TCI
Mp [°C] 38 - 43 Acros Organics
MP 39-41° Oakwood Chemical
Melting_Point 40-45? Alfa-Aesar
Melting_Point 40-45° Alfa-Aesar
MP 44 TCI
Purity 97% APIChem
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; 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 victim to fresh air and keep at rest in a position comfortable for breathing Acros Organics
R phrase R20/21: Harmful by inhalation and in contact with skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. 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.