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7389-87-9 molecular structure
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methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate dihydrochloride

ChemBase ID: 796587
Molecular Formular: C7H13Cl2N3O2
Molecular Mass: 242.10302
Monoisotopic Mass: 241.03848203
SMILES and InChIs

SMILES:
Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)OC
Canonical SMILES:
COC(=O)[C@H](Cc1[nH]cnc1)N.Cl.Cl
InChI:
InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1
InChIKey:
DWAYENIPKPKKMV-ILKKLZGPSA-N

Cite this record

CBID:796587 http://www.chembase.cn/molecule-796587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate dihydrochloride
IUPAC Traditional name
methyl (2S)-2-amino-3-(3H-imidazol-4-yl)propanoate dihydrochloride
Synonyms
L-Histidine Methyl ester dihydrochloride
CAS Number
7389-87-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3507 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.920543  H Acceptors
H Donor LogD (pH = 5.5) -3.0728703 
LogD (pH = 7.4) -1.3936663  Log P -1.2036612 
Molar Refractivity 42.8281 cm3 Polarizability 16.839956 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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