3-amino-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 308363
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: c1(NC(=O)CCN)nccs1
• Canonical SMILES: NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C6H9N3OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1-2,7H2,(H,8,9,10)
• InChIKey: PDAGLZQIWYSIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~1~-1,3-thiazol-2-yl-beta-alaninamide

Database IDs

• CAS Number: 1016878-45-7
• MDL Number: MFCD09945040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0670068
• LogD (pH = 7.4): -1.8438604
• Log P: -0.2522561
• Molar Refractivity: 43.6618 cm^3
• Polarizability: 16.425438 Å^3
• Polar Surface Area: 68.01 Å^2