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83488-00-0 molecular structure
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2-chloroethyl 3-amino-4-methylbenzoate

ChemBase ID: 286787
Molecular Formular: C10H12ClNO2
Molecular Mass: 213.66078
Monoisotopic Mass: 213.05565631
SMILES and InChIs

SMILES:
O=C(OCCCl)c1ccc(C)c(N)c1
Canonical SMILES:
ClCCOC(=O)c1ccc(c(c1)N)C
InChI:
InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3
InChIKey:
LBGGAUWOOUUZMV-UHFFFAOYSA-N

Cite this record

CBID:286787 http://www.chembase.cn/molecule-286787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroethyl 3-amino-4-methylbenzoate
IUPAC Traditional name
2-chloroethyl 3-amino-4-methylbenzoate
Synonyms
2-Chloroethyl 3-amino-4-methylbenzoate
CAS Number
83488-00-0
MDL Number
MFCD08063802
PubChem SID
180672318
PubChem CID
21889406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD0126 Please log in.
Data Source Data ID
PubChem 21889406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3251054  LogD (pH = 7.4) 2.3257005 
Log P 2.3257082  Molar Refractivity 57.1682 cm3
Polarizability 21.343567 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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