1-(cyclopropylmethyl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 238603
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: C(=O)(C1CCN(CC2CC2)CC1)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)CC1CC1.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10(13)9-3-5-11(6-4-9)7-8-1-2-8;/h8-9H,1-7H2,(H,12,13);1H
• InChIKey: NJRNNDAMINCITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(cyclopropylmethyl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(cyclopropylmethyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08543840
• PubChem SID: 164294513
• PubChem CID: 17221488

CALCULATED PROPERTIES

• Acid pKa: 4.2298474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7052038
• LogD (pH = 7.4): -1.6874287
• Log P: -1.6873336
• Molar Refractivity: 50.312 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.603

Product Information

• Purity: 95%