2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 259678
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: n1c(csc1C)CNC(C(=O)O)C.Cl
• Canonical SMILES: CC(C(=O)O)NCc1csc(n1)C.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-5(8(11)12)9-3-7-4-13-6(2)10-7;/h4-5,9H,3H2,1-2H3,(H,11,12);1H
• InChIKey: JRWGRQRDDUENKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197018
• PubChem SID: 164315588
• PubChem CID: 42935490

CALCULATED PROPERTIES

• Acid pKa: 2.0401113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0203874
• LogD (pH = 7.4): -2.0680912
• Log P: -2.0202289
• Molar Refractivity: 49.0114 cm^3
• Polarizability: 19.338943 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.797

Product Information

• Purity: 95%