UCSF

ZINC19506268

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2008 9 No

Popular Name: piperidin-1-ylacetonitrile piperidin-1-ylacetonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3/5/3010 12:00:00 AM , 3010-03-5 , 3088-41-3 , 434937-12-9

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) 1.03 2.86 -6.1 0 2 0 27 124.187 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 105 TCI
Mp [°C] 18 - 19 Acros Organics
MP 18-19° Oakwood Chemical
MP 19° Matrix Scientific
BP [°C] 204 - 208 Acros Organics
BP 204-208° Oakwood Chemical
BP 210 TCI
Boiling_Point 210? Alfa-Aesar
Boiling_Point 210° Alfa-Aesar
BP 83°/9 Torr Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Hazard C: Corrosive Acros Organics
Melting_Point ca 25? Alfa-Aesar
Melting_Point ca 25° Alfa-Aesar
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H314: Causes severe skin burns and eye damage; H312: Harmful in contact with skin; H318: Causes serious eye damage; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
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 S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; 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 Acros Organics

Activity (Go SEA)

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

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