4-Formyl-N-(1-methylethyl)benzamide
Basic information
- CAS
13255-50-0- Standard SMILES
CC(C)NC(=O)c1ccc(C=O)cc1- InChIKey
OMFHZDXZIJJKFP-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Overview
potentiates the cytotoxic action of mafosfamide
Names & identifiers
- Preferred name
- 4-Formyl-N-(1-methylethyl)benzamide
- IUPAC
- 4-formyl-N-propan-2-ylbenzamide
- English name
- 4-Carboxaldehyde-N-isopropylbenzamide
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
13255-50-0N-Isopropyl-4-formylbenzamide4-Formyl-N-(1-methylethyl)benzamideDTXSID90576362NMQ4M6QG3DTXCID0031425RefChem:830180236-247-84-Formyl-N-isopropylbenzamide4-Carboxaldehyde-N-isopropylbenzamideBenzamide, 4-formyl-N-(1-methylethyl)-82239-62-1
Show more names
Procarbazine Impurity 14-Formyl-N-IsopropylbenzamidN-Isopropylterephthalaldehydamide4-carbaldehyde-N-isopropylbenzamideProcarbazine Related Compound A (50 mg) (4-Formyl-N-isopropylbenzamide)
MFCD038407034-FORMYL-N-(PROPAN-2-YL)BENZAMIDE4-formyl-N-propan-2-ylbenzamiden-isopropyl-p-formylbenzamide4-formyl-N-isopropyl-benzamide4-Formyl-N-[1-(methyl)ethyl]benzamideSCHEMBL5576499AKOS006240036
Database identifiers
- CAS
13255-50-0- PubChem CID
- 83270
- DTXSID
DTXSID9057636- ChEMBL
CHEMBL3561363- UNII
- 2NMQ4M6QG3
- EC Number
- 236-247-8
- Nikkaji
- J213.785B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 121 · 121-123°C
- Boiling point
- 367.8 · 367.8±25.0 °C(Predicted)
- Density
- 1.093 · 1.093±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.05 · 14.05±0.46(Predicted)
- form
- Solid
- color
- White to Light Yellow
- InChI
- InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)
- InChIKey
- OMFHZDXZIJJKFP-UHFFFAOYSA-N
- SMILES
- C(NC(C)C)(=O)C1=CC=C(C=O)C=C1
- FDA UNII
- 2 NMQ4M6QG3 · 2NMQ4M6QG3
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-formyl-N-isopropylbenzamide (EC: 236-247-8)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2924297099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Formyl-n-isopropylbenzamide is an metabolite from the oxidation of the anti-neoplastic agent in aqueous solutions.
Suppliers
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Related reactions
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Compound notes
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