2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 238154
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C13H10ClN3OS/c14-5-10-8-19-12(16-10)7-17-13(18)11-4-2-1-3-9(11)6-15-17/h1-4,6,8H,5,7H2
• InChIKey: SRCGIMZGTMQTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}phthalazin-1-one
• Synonyms: 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD12739094
• PubChem SID: 164294064
• PubChem CID: 43138425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3383605
• LogD (pH = 7.4): 2.338707
• Log P: 2.3387113
• Molar Refractivity: 75.5669 cm^3
• Polarizability: 27.93018 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%