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

• ChemBase ID: 102511
• 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-;;/m1../s1
• InChIKey: CMXXUDSWGMGYLZ-ZJIMSODOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: D-histidine hydrate hydrochloride
• Synonyms: D-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; D-HISTIDINE MONOHYDROCHLORIDE HYDRATE; D-α-Amino-β-(4-imidazolyl)propionic acid monohydrochloride; D-HISTIDINE MONO HCl; D-Histidine monohydrochloride monohydrate; D-2-氨基-3-(4-咪唑基)丙酸 单盐酸盐; D-组氨酸 单盐酸盐 一水合物

Database IDs

• CAS Number: 6341-24-8
• EC Number: 228-733-3
• MDL Number: MFCD00150081
• Beilstein Number: 4161356
• PubChem SID: 162088708; 24877994; 24895799
• PubChem CID: 15556510

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: ~180 °C (dec.); 254 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -10±0.5°, c = 5% in 5 M HCl; [α]25/D -10.0°, c = 2 in 5 M HCl

Safety Information

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

Pharmacology Properties

• Gene Information: human ... HRH1(3269)mouse ... HRH1(15465)rat ... HRH1(24448)

Product Information

• Purity: ≥98% (TLC); ≥99.0% (AT); 99%
• Empirical Formula (Hill Notation): C6H9N3O2 · HCl · H2O

DETAILS

MP Biomedicals - 05204673

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101949

Monohydrochloride
Hydrate
Crystalline

Sigma Aldrich - H7625

Other Notes
组氨酸的非天然异构体。
包装
5 g in poly bottle

Sigma Aldrich - 219711

Other Notes
Unnatural isomer of histidine.

Sigma Aldrich - 53380

Other Notes
Unnatural isomer of histidine.