2-amino-3-hydroxypropanenitrile

• ChemBase ID: 278642
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: N#CC(N)CO
• Canonical SMILES: NC(C#N)CO
• InChI: InChI=1S/C3H6N2O/c4-1-3(5)2-6/h3,6H,2,5H2
• InChIKey: BOYRGCUYTXBPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxypropanenitrile
• IUPAC Traditional name: 2-amino-3-hydroxypropanenitrile
• Synonyms: 2-amino-3-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD19204718
• PubChem SID: 164334552
• PubChem CID: 14656672

CALCULATED PROPERTIES

• Acid pKa: 14.373699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2719347
• LogD (pH = 7.4): -1.5894073
• Log P: -1.5676724
• Molar Refractivity: 21.0203 cm^3
• Polarizability: 8.284967 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.268

Product Information

• Purity: 95%