methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate

• ChemBase ID: 282526
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(scc1CCC(=O)OC)N
• Canonical SMILES: COC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C7H10N2O2S/c1-11-6(10)3-2-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
• InChIKey: JWDGXHZFNYKFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate
• Synonyms: methyl 3-(2-amino-1,3-thiazol-4-yl)propanoate

Database IDs

• MDL Number: MFCD01415011
• PubChem SID: 180668057
• PubChem CID: 780427

CALCULATED PROPERTIES

• Acid pKa: 16.734093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5284735
• LogD (pH = 7.4): 0.588662
• Log P: 0.58948964
• Molar Refractivity: 45.694 cm^3
• Polarizability: 17.462795 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%