1-(pyridine-4-carbonyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 257804
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(N1CCCNCC1)c1ccncc1.Cl.Cl
• Canonical SMILES: O=C(c1ccncc1)N1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(10-2-5-13-6-3-10)14-8-1-4-12-7-9-14;;/h2-3,5-6,12H,1,4,7-9H2;2*1H
• InChIKey: NTRWVHUASOAKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-isonicotinoyl-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD11505549
• PubChem SID: 164313714
• PubChem CID: 42896583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3041658
• LogD (pH = 7.4): -1.6684595
• Log P: -0.4224028
• Molar Refractivity: 58.3937 cm^3
• Polarizability: 22.268105 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%