2-[1-(carboxymethyl)hydrazin-1-yl]acetic acid

• ChemBase ID: 121750
• Molecular Formular: C4H8N2O4
• Molecular Mass: 148.11732
• Monoisotopic Mass: 148.04840675
• SMILES: C(N(CC(=O)O)N)C(=O)O
• Canonical SMILES: NN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C4H8N2O4/c5-6(1-3(7)8)2-4(9)10/h1-2,5H2,(H,7,8)(H,9,10)
• InChIKey: QQQMJWSOHKTWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)hydrazin-1-yl]acetic acid
• IUPAC Traditional name: [1-(carboxymethyl)hydrazin-1-yl]acetic acid
• Synonyms: 2,2'-(hydrazine-1,1-diyl)diacetic acid

Database IDs

• PubChem SID: 162216103
• PubChem CID: 87983

CALCULATED PROPERTIES

• Acid pKa: 3.3692942
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.5370092
• LogD (pH = 7.4): -8.150798
• Log P: -4.3751693
• Molar Refractivity: 31.3467 cm^3
• Polarizability: 12.237985 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true