UCSF

ZINC05840701

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 10 Yes

Popular Name: 4-(Aminomethyl)benzonitrile hydrochloride 4-(Aminomethyl)benzonitrile hydr…

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CAS Numbers: 10406-25-4 , 15996-76-6 , [10406-25-4] , [15996-76-6]

Download: MOL2 SDF SMILES Flexibase

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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) 0.88 2.88 -55.47 3 2 1 51 133.174 1 ↓
Hi High (pH 8-9.5) 0.88 2.49 -5.41 2 2 0 50 132.166 1 ↓
Hi High (pH 8-9.5) 2.96 7.09 -43.29 7 9 1 150 500.558 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 269° Oakwood Chemical
BP 275° Matrix Scientific
Melting_Point 279-284? Alfa-Aesar
Melting_Point 279-284° Alfa-Aesar
MP 303 - 305 Enamine Building Blocks
MP 303...305 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
Purity 99% APIChem
Warnings IRRITANT-HARMFUL Matrix Scientific

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

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