4-(aminomethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 14175
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c12c(c(=O)[nH]nc1CN)cccc2
• Canonical SMILES: NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
• InChIKey: BCORFYODLSYUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(aminomethyl)-2H-phthalazin-1-one
• Synonyms: 4-(aminomethyl)phthalazin-1(2H)-one hydrochloride; 4-(aminomethyl)-1(2H)-phthalazinone; 4-Aminomethyl-2H-phthalazin-1-one

Database IDs

• CAS Number: 22370-18-9
• MDL Number: MFCD08137412; MFCD00462445
• PubChem SID: 160977482
• PubChem CID: 816623

CALCULATED PROPERTIES

• Acid pKa: 11.037258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6303527
• LogD (pH = 7.4): -0.9582061
• Log P: -0.08909574
• Molar Refractivity: 49.356 cm^3
• Polarizability: 18.35667 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.556

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl