3-amino-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 65636
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(cnc(c(c1)N)C#N)C#CCO
• Canonical SMILES: OCC#Cc1cnc(c(c1)N)C#N
• InChI: InChI=1S/C9H7N3O/c10-5-9-8(11)4-7(6-12-9)2-1-3-13/h4,6,13H,3,11H2
• InChIKey: DBAQBWGHEGYWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• Synonyms: 3-Amino-5-(3-hydroxyprop-1-yn-1-yl)picolinonitrile

Database IDs

• MDL Number: MFCD20487135
• PubChem SID: 162031375
• PubChem CID: 71299128

CALCULATED PROPERTIES

• Acid pKa: 14.078702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12491455
• LogD (pH = 7.4): -0.12491195
• Log P: -0.12491182
• Molar Refractivity: 46.3989 cm^3
• Polarizability: 17.461658 Å^3
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false