Home > Compound List > Compound details
90942-47-5 molecular structure
click picture or here to close

methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride

ChemBase ID: 294687
Molecular Formular: C9H11Cl2NO2
Molecular Mass: 236.09514
Monoisotopic Mass: 235.01668396
SMILES and InChIs

SMILES:
Cl.COC(=O)c1c(Cl)ccc(CN)c1
Canonical SMILES:
COC(=O)c1cc(CN)ccc1Cl.Cl
InChI:
InChI=1S/C9H10ClNO2.ClH/c1-13-9(12)7-4-6(5-11)2-3-8(7)10;/h2-4H,5,11H2,1H3;1H
InChIKey:
RVCZOTOWWCOGCQ-UHFFFAOYSA-N

Cite this record

CBID:294687 http://www.chembase.cn/molecule-294687.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride
IUPAC Traditional name
methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride
Synonyms
Methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride
CAS Number
90942-47-5
PubChem SID
180680218
PubChem CID
66524840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD167397 Please log in.
Data Source Data ID
PubChem 66524840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2435355  LogD (pH = 7.4) -0.08389479 
Log P 1.7065359  Molar Refractivity 51.3615 cm3
Polarizability 20.018105 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle