3-amino-N-(4-methyl-1,3-thiazol-2-yl)propanamide

• ChemBase ID: 263227
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: c1(nc(cs1)C)NC(=O)CCN
• Canonical SMILES: Cc1csc(n1)NC(=O)CCN
• InChI: InChI=1S/C7H11N3OS/c1-5-4-12-7(9-5)10-6(11)2-3-8/h4H,2-3,8H2,1H3,(H,9,10,11)
• InChIKey: BBICGJTVKAZOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• Synonyms: 3-amino-N-(4-methyl-1,3-thiazol-2-yl)propanamide

Database IDs

• MDL Number: MFCD09948734
• PubChem SID: 164319137
• PubChem CID: 24709064

CALCULATED PROPERTIES

• Acid pKa: 10.78142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9356368
• LogD (pH = 7.4): -1.7124915
• Log P: -0.12070443
• Molar Refractivity: 48.2533 cm^3
• Polarizability: 18.171618 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.331

Product Information

• Purity: 95%