UCSF

ZINC00409321

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 9 Yes

Popular Name: 4-Pyridylacetonitrile hydrochloride 4-Pyridylacetonitrile hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13121-99-8 , 38869-47-5 , 92333-25-0 , [13121-99-8]

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) 0.61 3.89 -9.96 0 2 0 37 118.139 1 ↓
Lo Low (pH 4.5-6) 0.61 4.17 -40.15 1 2 1 38 119.147 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 267 Acros Organics
MP 267 - 269 Enamine Building Blocks
MP 267...269 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point ca 260? dec. Alfa-Aesar
Melting_Point ca 260° dec. Alfa-Aesar
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H312: Harmful in contact with skin; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p 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.; R36/37/38: Irritating to eyes, respiratory system and skin. 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. Acros Organics
Hazard XN: Harmful Acros Organics

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