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

• ChemBase ID: 105836
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1c[nH]cn1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m0./s1
• InChIKey: QZNNVYOVQUKYSC-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: N-tele-L-histidino hydrochloride; L-histidin hydrochloride
• Synonyms: L-HISTIDINE DI HCl; L-Histidine hydrochloride solution; L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE; L-组氨酸盐酸盐 溶液

Database IDs

• CAS Number: 645-35-2; 1007-42-7; 5934-29-2
• MDL Number: MFCD00064556
• Beilstein Number: 4168261
• PubChem SID: 162087641; 24866911
• PubChem CID: 66091

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: 254°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MS3119000
• UN Number: 1789
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 1789 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C6H9N3O2 · HCl

DETAILS

MP Biomedicals - 02194685

Cell Culture Reagent
Hydrochloride
Monohydrate
Crystalline

MP Biomedicals - 05208545

MP Biomedicals Rare Chemical collection