Methyl 4-(methylamino)-3-nitrobenzoate

HCID 7650848
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
36242-50-9
Standard SMILES
CNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIKey
RUJMPEWZLDVEAV-UHFFFAOYSA-N
Molecular formula
C9H10N2O4
Average molar mass
210.19 g/mol
Monoisotopic mass
210.0640568

Names & identifiers

Preferred name
Methyl 4-(methylamino)-3-nitrobenzoate
IUPAC
methyl 4-(methylamino)-3-nitrobenzoate
English name
2-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzene
Molecular formula
C9H10N2O4
Molecular weight
210.19

Names & synonyms

methyl 4-(methylamino)-3-nitrobenzoate36242-50-9DTXSID40428865RefChem:355473DTXCID70379699Methyl 4-(methylamino)-3-nitrobenzenecarboxylateMFCD098624502-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzeneBenzoic acid, 4-(methylamino)-3-nitro-, methyl esterCHEMBL242816methyl 4-(methylamino)-3-nitro-benzoateDabigatran Impurity 87
Show more names
methyl 3-nitro-N4-methylaminobenzoate
methyl 4-methylamino-3-nitrobenzoateMethyl4-(methylamino)-3-nitrobenzoate4-Methylamino-3-nitro-benzoic acid methyl esterSCHEMBL1726941RUJMPEWZLDVEAV-UHFFFAOYSA-NBDBM50209966SBB094315AKOS005073058

Database identifiers

CAS
36242-50-9
PubChem CID
7650848
DTXSID
DTXSID40428865
ChEMBL
CHEMBL242816
Nikkaji
J1.802.835B

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
84.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
15

Physicochemical properties

Melting point
145 °C · 145 °C
Boiling point
362.3 · 362.3±32.0 °C(Predicted)
Density
1.325 · 1.325±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
pka
-2.72 · -2.72±0.25(Predicted)
Appearance
Yellow to brown Solid

Safety & regulation

Safety data

hs_code
2918300090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H413
Precautionary statements
P501-P273

Chemistry & industry

Upstream & downstream products

Suppliers51 total

上海康恩博医药科技有限公司17510465506 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
南京玛奇朵医药科技有限公司19556085883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

30 records
New reaction record

Compound notes

Loading…