Basic information
- CAS
18358-63-9- Standard SMILES
CNc1ccc(C(=O)OC)cc1- InChIKey
LLAMGYUWYUMHCH-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.07897859
Names & identifiers
- Preferred name
- Methyl 4-methylaminobenzoate
- IUPAC
- methyl 4-(methylamino)benzoate
- English name
- Methyl 4-methylaminobenzoate
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
Methyl 4-methylaminobenzoateBenzoic acid, 4-(methylamino)-, methyl esterMethyl 4(methylamino)benzoatep-Aminobenzoic acid di-methyl derivativeDTXSID40171445NSC 109525NSC 117658RefChem:157632DTXCID4093936LLAMGYUWYUMHCH-UHFFFAOYSA-Nmethyl 4-(methylamino)benzoate18358-63-9
Show more names
Vitamin D2 Impurity 3Methyl p-(methylamino)benzoateMethyl-(4-MerthylaMino)benzoateMETHYL 4-(N-METHYLAMINO)BENZOATEMethyl p-(N-methylamino)benzoateMethyl 4-methylaminobenzoate ,98%
MFCD00017198methyl 4-methylaninobenzoateSCHEMBL697023METHYL-4-METHYLAMINOBENZOATENSC-109525NSC-117658SY109318Dabigatran impurity 86
Database identifiers
- CAS
18358-63-9- PubChem CID
- 140375
- DTXSID
DTXSID40171445- UNII
- MC36499G7G
- EC Number
- 888-919-0
- Nikkaji
- J578.932J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 94 · 94-96°C
- Boiling point
- 277.5 · 277.5±23.0 °C(Predicted)
- Density
- 1.125 · 1.125±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.26 · 2.26±0.12(Predicted)
- color
- White to Light Brown
- Water Solubility
- It is slightly soluble in water. (1.2 g/L) (25°C insoluble in hexane.
- BRN
- 2803327 · 2803327
- InChI
- InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3
- InChIKey
- LLAMGYUWYUMHCH-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(NC)C=C1
- CAS DataBase Reference
- 18358 · 18358-63-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2916310090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesMethyl 4-(Methylamino)benzoate is used as a reagent in the synthesis of sulfonamide-containing N-hydroxyindole-2-carboxylates as inhibitors of human lactate dehydrogenase-isoform 5. Also used in the preparation of hyaluronic acid-methotrexate conjugates as antiarthritic and antiinflammatory agents.This compound is suitable for lactate dehydrogenase (LDH) related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
69 records
Compound notes
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