methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate hydrochloride

• ChemBase ID: 287956
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: O=C(c1cc2c(nc1)CNCC2)OC.Cl
• Canonical SMILES: COC(=O)c1cnc2c(c1)CCNC2.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c1-14-10(13)8-4-7-2-3-11-6-9(7)12-5-8;/h4-5,11H,2-3,6H2,1H3;1H
• InChIKey: PUXNZPFRFJIUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate hydrochloride
• Synonyms: Methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 1253792-57-2
• PubChem SID: 180673487
• PubChem CID: 56847166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8837495
• LogD (pH = 7.4): -0.16182566
• Log P: 0.43875957
• Molar Refractivity: 51.9618 cm^3
• Polarizability: 20.101469 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%