(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanoic acid

• ChemBase ID: 131663
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: c1c([nH]cn1)C[C@@H](C(=O)O)NN
• Canonical SMILES: NN[C@H](C(=O)O)Cc1cnc[nH]1
• InChI: InChI=1S/C6H10N4O2/c7-10-5(6(11)12)1-4-2-8-3-9-4/h2-3,5,10H,1,7H2,(H,8,9)(H,11,12)/t5-/m0/s1
• InChIKey: OTXNLKCKMZUQKX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-hydrazinyl-3-(3H-imidazol-4-yl)propanoic acid
• Synonyms: D(+)-α-Hydrazinohistidine hydrochloride

Database IDs

• CAS Number: 1199-91-3
• PubChem SID: 162225940
• PubChem CID: 45157662

CALCULATED PROPERTIES

• Acid pKa: 3.719948
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.67835
• LogD (pH = 7.4): -3.089198
• Log P: -2.5441124
• Molar Refractivity: 53.0359 cm^3
• Polarizability: 16.116007 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3