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

• ChemBase ID: 39887
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(c(sc(n1)N)C(CC)CC)C(=O)OC
• Canonical SMILES: CCC(c1sc(nc1C(=O)OC)N)CC
• InChI: InChI=1S/C10H16N2O2S/c1-4-6(5-2)8-7(9(13)14-3)12-10(11)15-8/h6H,4-5H2,1-3H3,(H2,11,12)
• InChIKey: ALMUERUVFBVGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(pentan-3-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(pentan-3-yl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(1-ethylpropyl)-1,3-thiazole-4-carboxylate; 4-(Methoxycarbonyl)-5-(pent-3-yl)-1,3-thiazole-2-amine; 2-Amino-4-(methoxycarbonyl)-5-(pent-3-yl)-1,3-thiazole; Methyl 2-amino-5-(pent-3-yl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 886361-28-0
• MDL Number: MFCD06200912
• PubChem SID: 161003194
• PubChem CID: 2763350

CALCULATED PROPERTIES

• Acid pKa: 16.931578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.942444
• LogD (pH = 7.4): 2.9432654
• Log P: 2.943276
• Molar Refractivity: 60.3473 cm^3
• Polarizability: 22.857445 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 °C; 81°C

Safety Information

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

Product Information

• Purity: > 95%; >95%