2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol dihydrochloride

• ChemBase ID: 62588
• Molecular Formular: C13H16Cl2N4O
• Molecular Mass: 315.19834
• Monoisotopic Mass: 314.07011651
• SMILES: n1c(nc2c(c1O)CCNCC2)c1ccncc1.Cl.Cl
• Canonical SMILES: Oc1nc(nc2c1CCNCC2)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C13H14N4O.2ClH/c18-13-10-3-7-15-8-4-11(10)16-12(17-13)9-1-5-14-6-2-9;;/h1-2,5-6,15H,3-4,7-8H2,(H,16,17,18);2*1H
• InChIKey: KATHAYDAALRZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol dihydrochloride
• IUPAC Traditional name: 2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol dihydrochloride
• Synonyms: 2-Pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621940
• PubChem SID: 162028327
• PubChem CID: 71298766

CALCULATED PROPERTIES

• Acid pKa: 13.564203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7535846
• LogD (pH = 7.4): -0.28154197
• Log P: 1.417023
• Molar Refractivity: 79.0057 cm^3
• Polarizability: 26.530355 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false