methyl 1,4-diazepane-1-carboxylate

• ChemBase ID: 267349
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(=O)(N1CCCNCC1)OC
• Canonical SMILES: COC(=O)N1CCNCCC1
• InChI: InChI=1S/C7H14N2O2/c1-11-7(10)9-5-2-3-8-4-6-9/h8H,2-6H2,1H3
• InChIKey: SKOUREWVKIVTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,4-diazepane-1-carboxylate
• IUPAC Traditional name: methyl 1,4-diazepane-1-carboxylate
• Synonyms: methyl 1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11128919
• PubChem SID: 164323259
• PubChem CID: 28377649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3167288
• LogD (pH = 7.4): -1.6826842
• Log P: -0.43961367
• Molar Refractivity: 41.5037 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%