(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 136191
• Molecular Formular: C6H9N3O2
• Molecular Mass: 156.1479689
• Monoisotopic Mass: 156.06651144
• SMILES: c1c(nc[nH]1)C[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: [15NH2][C@H](C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/i7+1
• InChIKey: HNDVDQJCIGZPNO-GEERXGHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: L-histidin
• Synonyms: L-Histidine-amine-15N; L-组氨酸-胺-15N

Database IDs

• MDL Number: MFCD08702868
• PubChem SID: 162230462
• PubChem CID: 71309659

CALCULATED PROPERTIES

• Acid pKa: 1.8547646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.85503
• LogD (pH = 7.4): -3.2925096
• Log P: -3.293445
• Molar Refractivity: 37.4933 cm^3
• Polarizability: 14.774462 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 °C(lit.)
• Optical Rotation: [α]23/D -38.4°, c = 3 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 156.14 by atom % calculation
• Empirical Formula (Hill Notation): C6H915NN2O2

DETAILS

Sigma Aldrich - 609226

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.