2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 307380
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CC(=O)O)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)O
• InChI: InChI=1S/C8H16N2O2/c1-9-3-2-4-10(6-5-9)7-8(11)12/h2-7H2,1H3,(H,11,12)
• InChIKey: AFADJPINXSRBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: (4-methyl-1,4-diazepan-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09055328

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3847497
• LogD (pH = 7.4): -3.1592948
• Log P: -3.1591415
• Molar Refractivity: 46.9882 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2