methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 244164
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(c(nc(s1)N)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C1CC1)N
• InChI: InChI=1S/C8H10N2O2S/c1-12-7(11)6-5(4-2-3-4)10-8(9)13-6/h4H,2-3H2,1H3,(H2,9,10)
• InChIKey: QRLSMSRWINQRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 2-amino-4-cyclopropylthiazole-5-carboxylate; methyl 2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 1065074-61-4
• MDL Number: MFCD11053814
• PubChem SID: 164300074
• PubChem CID: 46738915

CALCULATED PROPERTIES

• Acid pKa: 15.264959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5339897
• LogD (pH = 7.4): 1.5344397
• Log P: 1.5344454
• Molar Refractivity: 49.2402 cm^3
• Polarizability: 18.499628 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.283

Product Information

• Purity: 95%; 95+%