methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 40648
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(sc(n1)N)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)N
• InChI: InChI=1S/C8H12N2O2S/c1-4(2)6-5(7(11)12-3)10-8(9)13-6/h4H,1-3H3,(H2,9,10)
• InChIKey: YEJDFNBFDCUMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(prop-2-yl)-1,3-thiazole-4-carboxylate; 2-Amino-5-isopropyl-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylate; methyl 2-amino-5-isopropylthiazole-4-carboxylate

Database IDs

• CAS Number: 81569-25-7
• MDL Number: MFCD01924792
• PubChem SID: 162045411
• PubChem CID: 737584

CALCULATED PROPERTIES

• Acid pKa: 16.970316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0532448
• LogD (pH = 7.4): 2.0541272
• Log P: 2.0541384
• Molar Refractivity: 51.1453 cm^3
• Polarizability: 19.20519 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%