(2S)-2-amino-3-[1-(2H3)methyl-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 135419
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: Cn1cc(nc1)C[C@@H](C(=O)O)N
• Canonical SMILES: Cn1cc(nc1)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
• InChIKey: BRMWTNUJHUMWMS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[1-(^2H₃)methyl-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[1-(^2H₃)methylimidazol-4-yl]propanoic acid
• Synonyms: 1-Methyl-d3-L-histidine; 3-Methyl-d3-L-histidine (archaic); tau-Methyl-d3-L-histidine; Nτ-Methyl-d3-L-histidine; 3-甲基-d3-L-组氨酸

Database IDs

• MDL Number: MFCD01074052
• PubChem SID: 162229693
• PubChem CID: 71309270

CALCULATED PROPERTIES

• Acid pKa: 1.9645875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5517554
• LogD (pH = 7.4): -3.0649374
• Log P: -3.0704188
• Molar Refractivity: 42.39 cm^3
• Polarizability: 16.598879 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C (dec.)
• Optical Rotation: [α]20/D -24°, c = 2 in H2O
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C7D3H9N3O2

DETAILS

Sigma Aldrich - 662135

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.