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383677-41-6 molecular structure
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methyl 3-amino-4-methylbenzoate hydrochloride

ChemBase ID: 260973
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)N)OC.Cl
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)C.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c1-6-3-4-7(5-8(6)10)9(11)12-2;/h3-5H,10H2,1-2H3;1H
InChIKey:
JEVIQWWFGMLYGY-UHFFFAOYSA-N

Cite this record

CBID:260973 http://www.chembase.cn/molecule-260973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-methylbenzoate hydrochloride
IUPAC Traditional name
methyl 3-amino-4-methylbenzoate hydrochloride
Synonyms
methyl 3-amino-4-methylbenzoate hydrochloride
CAS Number
383677-41-6
MDL Number
MFCD11226203
PubChem SID
164316883
PubChem CID
25067289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-49780 external link Add to cart Please log in.
Data Source Data ID
PubChem 25067289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6603824  LogD (pH = 7.4) 1.6612077 
Log P 1.6612182  Molar Refractivity 47.8249 cm3
Polarizability 17.653555 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
1.843 expand Show data source
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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