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

• ChemBase ID: 35460
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(CC(=O)O)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-8(2)11-5-3-9(4-6-11)7-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
• InChIKey: AZDHNNPGNMJACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 754183-67-0
• MDL Number: MFCD08059875
• PubChem SID: 160998767
• PubChem CID: 23062749

CALCULATED PROPERTIES

• Acid pKa: 4.5750074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.543104
• LogD (pH = 7.4): -1.5055108
• Log P: -1.5050925
• Molar Refractivity: 52.1125 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false