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1007-42-7 molecular structure
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(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride

ChemBase ID: 102513
Molecular Formular: C6H11Cl2N3O2
Molecular Mass: 228.07644
Monoisotopic Mass: 227.02283197
SMILES and InChIs

SMILES:
Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1nc[nH]c1.Cl.Cl
InChI:
InChI=1S/C6H9N3O2.2ClH/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H/t5-;;/m0../s1
InChIKey:
XEJCDBUNISUVGZ-XRIGFGBMSA-N

Cite this record

CBID:102513 http://www.chembase.cn/molecule-102513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride
IUPAC Traditional name
L-histidin dihydrochloride
Synonyms
L-Histidine dihydrochloride
L-HISTIDINE DIHYDROCHLORIDE
(S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride
L-组氨酸 二盐酸盐
CAS Number
1007-42-7
6027-02-7
EC Number
227-890-5
213-754-2
MDL Number
MFCD00066569
Beilstein Number
6119230
PubChem SID
162088670
24877959
PubChem CID
72609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8547646  H Acceptors
H Donor LogD (pH = 5.5) -3.85503 
LogD (pH = 7.4) -3.2925096  Log P -3.293445 
Molar Refractivity 37.4933 cm3 Polarizability 14.774462 Å3
Polar Surface Area 92.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-245 °C (dec.) expand Show data source
Optical Rotation
[α]20/D +6.5±1°, c = 8% in H2O expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (AT) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Cation Traces
As: ≤0.1 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
NH4+: ≤500 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
sulfate (SO42-): ≤50 mg/kg expand Show data source
Empirical Formula (Hill Notation)
C6H9N3O2 · 2HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101953 external link
Dihydrochloride
Crystalline
Sigma Aldrich - 53340 external link
Biochem/physiol Actions
L-Histidine is a natural proteinogenic α amino acid useful as a cell growth supplement that support protein and peptide biosynthesis. L-Histidine is studied in a wide range of applications that involve imidazole chemistry and biochemisty.
L-Histidine is a positively charged imidazole-side chain containing α amino acid. It is metabolized to histamine and is a precursor of the dipeptide carnosine. As one of the 22 proteinogenic amino acids L-His is incorporated into proteins by translation processes in vitro. L-Histidine is an essential amino acid added to cell culture media.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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