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

• ChemBase ID: 102512
• Molecular Formular: C6H12ClN3O3
• Molecular Mass: 209.63078
• Monoisotopic Mass: 209.05671894
• SMILES: O.Cl.NC(Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: NC(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
• InChIKey: CMXXUDSWGMGYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: histidin hydrate hydrochloride
• Synonyms: DL-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; DL-HISTIDINE HYDROCHLORIDE MONOHYDRATE; DL-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; DL-Histidine monohydrochloride monohydrate; H-DL-His-OH.HCl.H2O; DL-组氨酸单盐酸盐单水化合物

Database IDs

• CAS Number: 6459-59-2; 123333-71-1
• EC Number: 229-266-8
• MDL Number: MFCD00151028
• Beilstein Number: 4161354
• PubChem SID: 162088669; 24895808; 24878002
• PubChem CID: 517335

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: soluble0.1 g/mL, clear
• Melting Point: 250°C (dec.); 253 °C (dec.)(lit.); ca 250°C dec.

Safety Information

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

Product Information

• Purity: ≥99% (TLC); ≥99.0% (AT); 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C6H9N3O2 · HCl · H2O

DETAILS

MP Biomedicals - 02101951

Monohydrochloride
Monohydrate
Crystalline
Purity: 99%