2-(2-methyl-1,3-thiazol-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol hydrochloride

• ChemBase ID: 62230
• Molecular Formular: C12H15ClN4OS
• Molecular Mass: 298.7917
• Monoisotopic Mass: 298.0655098
• SMILES: c1(c2nc(c3c(n2)CCNCC3)O)nc(sc1)C.Cl
• Canonical SMILES: Cc1scc(n1)c1nc(O)c2c(n1)CCNCC2.Cl
• InChI: InChI=1S/C12H14N4OS.ClH/c1-7-14-10(6-18-7)11-15-9-3-5-13-4-2-8(9)12(17)16-11;/h6,13H,2-5H2,1H3,(H,15,16,17);1H
• InChIKey: ABVGPXKZYIDCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol hydrochloride
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ol hydrochloride
• Synonyms: 2-(2-Methyl-thiazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD21605857
• PubChem SID: 162027969
• PubChem CID: 71298601

CALCULATED PROPERTIES

• Acid pKa: 13.373206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3268697
• LogD (pH = 7.4): 0.1598848
• Log P: 1.8300819
• Molar Refractivity: 80.4397 cm^3
• Polarizability: 27.001375 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