1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 117749
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: n1c(scc1CN1CC(C(=O)O)CCC1)N
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1csc(n1)N
• InChI: InChI=1S/C10H15N3O2S/c11-10-12-8(6-16-10)5-13-3-1-2-7(4-13)9(14)15/h6-7H,1-5H2,(H2,11,12)(H,14,15)
• InChIKey: KMZFIHNEFGKVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid dihydrochloride

Database IDs

• PubChem SID: 162105793
• PubChem CID: 49657893

CALCULATED PROPERTIES

• Acid pKa: 3.6725116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9281006
• LogD (pH = 7.4): -2.0506256
• Log P: -1.9287094
• Molar Refractivity: 61.6885 cm^3
• Polarizability: 23.513823 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.159

Product Information

• Purity: 95+%
• Salt Data: 2 HCl