1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrate hydrochloride

• ChemBase ID: 77631
• Molecular Formular: C11H18ClNO3S
• Molecular Mass: 279.78352
• Monoisotopic Mass: 279.06959212
• SMILES: N1(Cc2cccs2)CCC(CC1)C(=O)O.Cl.O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccs1.O.Cl
• InChI: InChI=1S/C11H15NO2S.ClH.H2O/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10;;/h1-2,7,9H,3-6,8H2,(H,13,14);1H;1H2
• InChIKey: YUUKLZNSOZECHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrate hydrochloride
• Synonyms: 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate 97%

Database IDs

• CAS Number: 944450-84-4
• MDL Number: MFCD09864824
• PubChem SID: 162042503
• PubChem CID: 44118590

CALCULATED PROPERTIES

• Acid pKa: 4.417905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85273457
• LogD (pH = 7.4): -0.8299839
• Log P: -0.8272471
• Molar Refractivity: 59.8725 cm^3
• Polarizability: 23.199972 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-155°C

Safety Information

• Storage Warning: Harmful