methyl 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate hydrochloride

• ChemBase ID: 267234
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: c1(ncc(s1)Cc1cc(C(=O)OC)ccc1)N.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)Cc1cnc(s1)N.Cl
• InChI: InChI=1S/C12H12N2O2S.ClH/c1-16-11(15)9-4-2-3-8(5-9)6-10-7-14-12(13)17-10;/h2-5,7H,6H2,1H3,(H2,13,14);1H
• InChIKey: RRNSYZKCYAQTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate hydrochloride
• IUPAC Traditional name: methyl 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate hydrochloride
• Synonyms: methyl 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoate hydrochloride

Database IDs

• MDL Number: MFCD16040159
• PubChem SID: 164323144
• PubChem CID: 47002969

CALCULATED PROPERTIES

• Acid pKa: 17.433287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5200965
• LogD (pH = 7.4): 2.7118187
• Log P: 2.715073
• Molar Refractivity: 67.1407 cm^3
• Polarizability: 25.035921 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%