methyl 2-(1,4-diazepan-1-yl)pyridine-4-carboxylate

• ChemBase ID: 263085
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(N2CCCNCC2)cc(C(=O)OC)ccn1
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCNCCC1
• InChI: InChI=1S/C12H17N3O2/c1-17-12(16)10-3-5-14-11(9-10)15-7-2-4-13-6-8-15/h3,5,9,13H,2,4,6-8H2,1H3
• InChIKey: BCPVYUUXSIHFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195966
• PubChem SID: 164318995
• PubChem CID: 45792238

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1974669
• LogD (pH = 7.4): -1.1519517
• Log P: 0.9855831
• Molar Refractivity: 66.2893 cm^3
• Polarizability: 25.00497 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%