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

• ChemBase ID: 102514
• Molecular Formular: C6H12ClN3O3
• Molecular Mass: 209.63078
• Monoisotopic Mass: 209.05671894
• SMILES: O.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1c[nH]cn1.O.Cl
• InChI: InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1
• InChIKey: CMXXUDSWGMGYLZ-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: L-histidin hydrate hydrochloride
• Synonyms: L-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE; L-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; H-His-OH.HCl.H2O; (S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride hydrate; L-Histidine monohydrochloride monohydrate; L-组氨酸 单盐酸盐 一水合物; L-组氨酸盐酸盐单水合物; L-α-氨基-β-(4-咪唑基)丙酸 单盐酸盐

Database IDs

• CAS Number: 5934-29-2
• EC Number: 211-438-9
• MDL Number: MFCD00151027
• Beilstein Number: 4168261
• Merck Index: 144720
• PubChem SID: 24895617; 24877984; 162088671
• PubChem CID: 165377

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

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless; H2O: soluble50 mg/mL
• Apperance: powder
• Melting Point: 254 °C (dec.)(lit.); 254°C; ca 240°C dec.
• Optical Rotation: [α]20/D +9.5±0.5°, c = 5% in 5 M HCl; +10 (c=5 in 5N HCl)
• Absorption Wavelength: λ: 260 nm Amax: 0.1; λ: 280 nm Amax: 0.1
• pH: 3.0-4.0 (25 °C, 0.5 M in H2O)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MS3119000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5%; ≥99.0%; ≥99.5% (AT); 98%; 99%
• Grade: SAJ special grade
• Suitability: suitable for cell culture; suitable for manufacturing use
• Ignition Residue: ≤0.05% (as SO4)
• Impurities: ≤0.3% foreign amino acids; endotoxin, tested; insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; NH4+: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: sulfate (SO42-): ≤100 mg/kg
• Biological Source: from non-animal source
• Quality Level: GMP-COMPENDIA
• λ: 0.5 M in H2O
• Product Line: BioUltra
• Empirical Formula (Hill Notation): C6H9N3O2 · HCl · H2O

DETAILS

MP Biomedicals - 02101957

Monohydrochloride
Monohydrate
Crystalline

Sigma Aldrich - 53369

Biochem/physiol Actions
Precursor of histamine by action of histidine decarboxylase.

Sigma Aldrich - H4036

Biochem/physiol Actions
Precursor of histamine by action of histidine decarboxylase.
Packaging
Manufactured and Packaged under cGMP

Sigma Aldrich - 13-1190

Biochem/physiol Actions
Precursor of histamine by action of histidine decarboxylase.