2-(2,6-dimethylpiperidin-1-yl)acetic acid

• ChemBase ID: 17769
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(CCCC1C)C)CC(=O)O
• Canonical SMILES: CC1CCCC(N1CC(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: YLBXXWPPZXGSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2,6-dimethylpiperidin-1-yl)acetic acid
• Synonyms: (2,6-Dimethyl-piperidin-1-yl)-acetic acid

Database IDs

• CAS Number: 794488-74-7
• MDL Number: MFCD06753439
• PubChem SID: 160981076
• PubChem CID: 413180

CALCULATED PROPERTIES

• Acid pKa: 2.0176585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3790652
• LogD (pH = 7.4): -1.379122
• Log P: -1.3789887
• Molar Refractivity: 47.0523 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false