2-[4-hydroxy-1-(propan-2-yl)piperidin-4-yl]acetic acid hydrochloride

• ChemBase ID: 242625
• Molecular Formular: C10H20ClNO3
• Molecular Mass: 237.7237
• Monoisotopic Mass: 237.11317119
• SMILES: N1(CCC(CC(=O)O)(CC1)O)C(C)C.Cl
• Canonical SMILES: CC(N1CCC(CC1)(O)CC(=O)O)C.Cl
• InChI: InChI=1S/C10H19NO3.ClH/c1-8(2)11-5-3-10(14,4-6-11)7-9(12)13;/h8,14H,3-7H2,1-2H3,(H,12,13);1H
• InChIKey: BWMVUQMEKDZQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-1-(propan-2-yl)piperidin-4-yl]acetic acid hydrochloride
• IUPAC Traditional name: (4-hydroxy-1-isopropylpiperidin-4-yl)acetic acid hydrochloride
• Synonyms: 2-[4-hydroxy-1-(propan-2-yl)piperidin-4-yl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22566074
• PubChem SID: 164298535
• PubChem CID: 71757055

CALCULATED PROPERTIES

• Acid pKa: 4.3141313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8280175
• LogD (pH = 7.4): -2.812936
• Log P: -2.8089368
• Molar Refractivity: 53.5534 cm^3
• Polarizability: 21.104591 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.331

Product Information

• Purity: 95%