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940062-11-3 molecular structure
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methyl 4-(aminomethyl)-3-chlorobenzoate

ChemBase ID: 802895
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
c1(C(=O)OC)cc(c(cc1)CN)Cl
Canonical SMILES:
COC(=O)c1ccc(c(c1)Cl)CN
InChI:
InChI=1S/C9H10ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
InChIKey:
VXLLMVXXEXMLNL-UHFFFAOYSA-N

Cite this record

CBID:802895 http://www.chembase.cn/molecule-802895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(aminomethyl)-3-chlorobenzoate
IUPAC Traditional name
methyl 4-(aminomethyl)-3-chlorobenzoate
Synonyms
METHYL 4-(AMINOMETHYL)-3-CHLOROBENZOATE
CAS Number
940062-11-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19500 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19500 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2108613  LogD (pH = 7.4) 0.0665758 
Log P 1.7065359  Molar Refractivity 51.3615 cm3
Polarizability 20.003883 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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