2-(methylamino)octanoic acid

• ChemBase ID: 275942
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(=O)(C(NC)CCCCCC)O
• Canonical SMILES: CCCCCCC(C(=O)O)NC
• InChI: InChI=1S/C9H19NO2/c1-3-4-5-6-7-8(10-2)9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
• InChIKey: JXOCWFZISGFFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)octanoic acid
• IUPAC Traditional name: 2-(methylamino)octanoic acid
• Synonyms: 2-(methylamino)octanoic acid

Database IDs

• MDL Number: MFCD12047945
• PubChem SID: 164331852
• PubChem CID: 12571758

CALCULATED PROPERTIES

• Acid pKa: 2.4947019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31690526
• LogD (pH = 7.4): -0.3168212
• Log P: -0.3166649
• Molar Refractivity: 48.1999 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%