2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 244160
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(c(nc(s1)N)C1CC1)C(=O)O
• Canonical SMILES: Nc1nc(c(s1)C(=O)O)C1CC1
• InChI: InChI=1S/C7H8N2O2S/c8-7-9-4(3-1-2-3)5(12-7)6(10)11/h3H,1-2H2,(H2,8,9)(H,10,11)
• InChIKey: UPPUXTADODDRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD18206720
• PubChem SID: 164300070
• PubChem CID: 71695491

CALCULATED PROPERTIES

• Acid pKa: 4.153686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24652992
• LogD (pH = 7.4): -1.922456
• Log P: 0.9826542
• Molar Refractivity: 44.4711 cm^3
• Polarizability: 16.44987 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%