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645-35-2 molecular structure
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(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 and InChIs

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

Cite this record

CBID:105836 http://www.chembase.cn/molecule-105836.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 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
CAS Number
645-35-2
1007-42-7
5934-29-2
MDL Number
MFCD00064556
Beilstein Number
4168261
PubChem SID
24866911
162087641
PubChem CID
66091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66091 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
254°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
MS3119000 expand Show data source
UN Number
1789 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 1789 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 mM amino acid in 0.1 M HCl expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H9N3O2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194685 external link
Cell Culture Reagent
Hydrochloride
Monohydrate
Crystalline
MP Biomedicals - 05208545 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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