2-(4-oxo-3,4,4a,8a-tetrahydrophthalazin-1-yl)acetic acid

• ChemBase ID: 14933
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C12C(C(=O)NN=C1CC(=O)O)C=CC=C2
• Canonical SMILES: OC(=O)CC1=NNC(=O)C2C1C=CC=C2
• InChI: InChI=1S/C10H10N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4,6-7H,5H2,(H,12,15)(H,13,14)
• InChIKey: DWERDDKXMJEATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4,4a,8a-tetrahydrophthalazin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxo-4a,8a-dihydro-3H-phthalazin-1-yl)acetic acid
• Synonyms: 4-(Carboxymethyl)-1(2H)-phthalazinone

Database IDs

• CAS Number: 325747-33-9
• MDL Number: MFCD01004030
• PubChem SID: 160978240
• PubChem CID: 3157633

CALCULATED PROPERTIES

• Acid pKa: 4.1121078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1449432
• LogD (pH = 7.4): -2.8339753
• Log P: 0.25746953
• Molar Refractivity: 54.4935 cm^3
• Polarizability: 19.732546 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false