2-methyl-1,2,3,4-tetrahydrophthalazine hydrochloride

• ChemBase ID: 258293
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: N1(NCc2c(C1)cccc2)C.Cl
• Canonical SMILES: CN1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C9H12N2.ClH/c1-11-7-9-5-3-2-4-8(9)6-10-11;/h2-5,10H,6-7H2,1H3;1H
• InChIKey: HFWFSJYNJIUGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydrophthalazine hydrochloride
• IUPAC Traditional name: 2-methyl-3,4-dihydro-1H-phthalazine hydrochloride
• Synonyms: 2-methyl-1,2,3,4-tetrahydrophthalazine hydrochloride

Database IDs

• MDL Number: MFCD11857787
• PubChem SID: 164314203
• PubChem CID: 43810750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6320357
• LogD (pH = 7.4): 0.8281823
• Log P: 0.8313563
• Molar Refractivity: 56.6722 cm^3
• Polarizability: 17.997551 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%