1-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 262405
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: N1(c2nccs2)C(C(=O)O)CCCC1.Cl
• Canonical SMILES: OC(=O)C1CCCCN1c1nccs1.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c12-8(13)7-3-1-2-5-11(7)9-10-4-6-14-9;/h4,6-7H,1-3,5H2,(H,12,13);1H
• InChIKey: DLUUTKUHZXLQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12913154
• PubChem SID: 164318315
• PubChem CID: 45792062

CALCULATED PROPERTIES

• Acid pKa: 4.382059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6440652
• LogD (pH = 7.4): -1.0629698
• Log P: 1.6215004
• Molar Refractivity: 53.1402 cm^3
• Polarizability: 20.164059 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%