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21969-70-0 molecular structure
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2-(phenylamino)acetamide

ChemBase ID: 160708
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
c1cccc(c1)NCC(=O)N
Canonical SMILES:
NC(=O)CNc1ccccc1
InChI:
InChI=1S/C8H10N2O/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,9,11)
InChIKey:
GXBRYTMUEZNYJT-UHFFFAOYSA-N

Cite this record

CBID:160708 http://www.chembase.cn/molecule-160708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)acetamide
IUPAC Traditional name
2-(phenylamino)acetamide
Synonyms
2-(Phenylamino)acetamide
Phenylglycinamide
2-Anilinoacetamide
CAS Number
21969-70-0
MDL Number
MFCD08691108
PubChem SID
162254843
PubChem CID
15370319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15370319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 16.432468 
H Acceptors H Donor
LogD (pH = 5.5) 0.11663288  LogD (pH = 7.4) 0.1170592 
Log P 0.11706464  Molar Refractivity 44.1586 cm3
Polarizability 16.358252 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
0.27 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A663300 external link
2-Anilinoacetamide is used as initial substrate for the enzymic synthesis of Cephalexin (C256800) with liquid penicillin G acylase.

REFERENCES

REFERENCES

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  • • Schroen, C., et al.: Biotechnol. Bioeng., 80, 331 (2002)
  • • Grinberg, V., et al.: Biochim. Biophys. Acta, 2008, 1784, 736 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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