1-cyclopropyl-decahydro-1,6-naphthyridin-2-one dihydrochloride

• ChemBase ID: 241997
• Molecular Formular: C11H20Cl2N2O
• Molecular Mass: 267.1953
• Monoisotopic Mass: 266.09526863
• SMILES: N1(C(=O)CCC2C1CCNC2)C1CC1.Cl.Cl
• Canonical SMILES: O=C1CCC2C(N1C1CC1)CCNC2.Cl.Cl
• InChI: InChI=1S/C11H18N2O.2ClH/c14-11-4-1-8-7-12-6-5-10(8)13(11)9-2-3-9;;/h8-10,12H,1-7H2;2*1H
• InChIKey: LWNVSNDXESEZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-decahydro-1,6-naphthyridin-2-one dihydrochloride
• IUPAC Traditional name: 1-cyclopropyl-octahydro-1,6-naphthyridin-2-one dihydrochloride
• Synonyms: 1-cyclopropyl-decahydro-1,6-naphthyridin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD22741184
• PubChem SID: 164297907
• PubChem CID: 71756917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4278336
• LogD (pH = 7.4): -2.8397064
• Log P: -0.20204863
• Molar Refractivity: 54.267 cm^3
• Polarizability: 21.538864 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.132

Product Information

• Purity: 95%