2-amino-4-methyl-1,3-thiazol-5-yl propanoate

• ChemBase ID: 295424
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: CCC(=O)Oc1c(nc(s1)N)C
• Canonical SMILES: Cc1nc(sc1OC(=O)CC)N
• InChI: InChI=1S/C7H10N2O2S/c1-3-5(10)11-6-4(2)9-7(8)12-6/h3H2,1-2H3,(H2,8,9)
• InChIKey: MDLLJERWTRIZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1,3-thiazol-5-yl propanoate
• IUPAC Traditional name: 2-amino-4-methyl-1,3-thiazol-5-yl propanoate
• Synonyms: 2-Amino-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-methylthiazole-5-carboxylate; 2-氨基-4-甲基噻唑-5-甲酸乙酯

Database IDs

• CAS Number: 7210-76-6
• MDL Number: MFCD00123414
• PubChem SID: 180680955
• PubChem CID: 13699720

CALCULATED PROPERTIES

• Acid pKa: 16.7174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0892196
• LogD (pH = 7.4): 1.0924839
• Log P: 1.0925256
• Molar Refractivity: 44.9508 cm^3
• Polarizability: 17.383532 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%