3-(4-methyl-1,4-diazepan-1-yl)propanoic acid

• ChemBase ID: 33551
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CCC(=O)O)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)O
• InChI: InChI=1S/C9H18N2O2/c1-10-4-2-5-11(8-7-10)6-3-9(12)13/h2-8H2,1H3,(H,12,13)
• InChIKey: BPEROZOGSOPVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,4-diazepan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepan-1-yl)propanoic acid
• Synonyms: 3-(4-Methyl-1,4-diazepan-1-yl)propanoic acid

Database IDs

• CAS Number: 915923-47-6
• MDL Number: MFCD08691613
• PubChem SID: 160996858
• PubChem CID: 25219279

CALCULATED PROPERTIES

• Acid pKa: 3.8777692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2528841
• LogD (pH = 7.4): -2.9249847
• Log P: -2.9237545
• Molar Refractivity: 51.6876 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false