benzyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

• ChemBase ID: 53155
• Molecular Formular: C16H15Cl2N3O2
• Molecular Mass: 352.2152
• Monoisotopic Mass: 351.0541321
• SMILES: C1Cc2c(CCN1C(=O)OCc1ccccc1)c(nc(n2)Cl)Cl
• Canonical SMILES: Clc1nc2CCN(CCc2c(n1)Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H15Cl2N3O2/c17-14-12-6-8-21(9-7-13(12)19-15(18)20-14)16(22)23-10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: ISQBQGSKOWIRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• IUPAC Traditional name: benzyl 2,4-dichloro-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• Synonyms: Benzyl 2,4-dichloro-8,9-dihydro-5H-pyrimido-[4,5-d]azepine-7(6H)-carboxylate

Database IDs

• CAS Number: 1207362-38-6
• MDL Number: MFCD17011871
• PubChem SID: 162057918
• PubChem CID: 49758010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6529362
• LogD (pH = 7.4): 3.6529362
• Log P: 3.6529362
• Molar Refractivity: 90.6239 cm^3
• Polarizability: 34.353813 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%