3-amino-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 267819
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(NCc1ccncc1)CCN
• Canonical SMILES: NCCC(=O)NCc1ccncc1
• InChI: InChI=1S/C9H13N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,4,7,10H2,(H,12,13)
• InChIKey: CJTMKMUEUPHZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-amino-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: 3-amino-N-(pyridin-4-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD09726149
• PubChem SID: 164323729
• PubChem CID: 22692033

CALCULATED PROPERTIES

• Acid pKa: 15.288063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0307183
• LogD (pH = 7.4): -2.7000983
• Log P: -0.9869287
• Molar Refractivity: 49.8774 cm^3
• Polarizability: 19.525566 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%