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151252-80-1 molecular structure
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N-[(1S)-1-phenylethyl]-1H-imidazole-1-carboxamide

ChemBase ID: 176559
Molecular Formular: C12H13N3O
Molecular Mass: 215.25112
Monoisotopic Mass: 215.10586205
SMILES and InChIs

SMILES:
c1ncn(c1)C(=O)N[C@@H](C)c1ccccc1
Canonical SMILES:
C[C@@H](c1ccccc1)NC(=O)n1cncc1
InChI:
InChI=1S/C12H13N3O/c1-10(11-5-3-2-4-6-11)14-12(16)15-8-7-13-9-15/h2-10H,1H3,(H,14,16)/t10-/m0/s1
InChIKey:
LBUGXHLSGRNSOZ-JTQLQIEISA-N

Cite this record

CBID:176559 http://www.chembase.cn/molecule-176559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S)-1-phenylethyl]-1H-imidazole-1-carboxamide
IUPAC Traditional name
N-[(1S)-1-phenylethyl]imidazole-1-carboxamide
Synonyms
(S)-N-(1-Phenylethyl)-1H-imidazole-1-carboxamide
N-[(S)-(-)-1-Phenylethyl]imidazole-1-carboxamide
CAS Number
151252-80-1
PubChem SID
164232469
PubChem CID
11031233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P320930 external link Add to cart
PubChem 11031233 external link
Data Source Data ID Price
TRC
P320930 external link Add to cart Please log in.
Data Source Data ID
PubChem 11031233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.400543  H Acceptors
H Donor LogD (pH = 5.5) 1.2051859 
LogD (pH = 7.4) 1.2057563  Log P 1.2057636 
Molar Refractivity 60.8879 cm3 Polarizability 23.44015 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P320930 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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