CAS 1246213-40-0 6-Amino-5-(tert-butyl)-3,3-dimethylbenzofuran-2(3H)-one (HCID 59544148)

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Basic information

CAS: 1246213-40-0
Standard SMILES: CC(C)(C)c1cc2c(cc1N)OC(=O)C2(C)C
InChIKey: UVSSESLOSCZNRP-UHFFFAOYSA-N
Molecular formula: C14H19NO2
Average molar mass: 233.31 g/mol
Monoisotopic mass: 233.14157885

Names & identifiers

Preferred name: 6-Amino-5-(tert-butyl)-3,3-dimethylbenzofuran-2(3H)-one
IUPAC: 6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one
English name: 2(3H)-Benzofuranone, 6-aMino-5-(1,1-diMethylethyl)-3,3-diMethyl-
Molecular formula: C14H19NO2
Molecular weight: 233.31

Names & synonyms

1246213-40-06-Amino-5-(tert-butyl)-3,3-dimethylbenzofuran-2(3H)-one6-amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2-one6-Amino-5-(1,1-dimethylethyl)-3,3-dimethyl-2(3H)-benzofuranone6-amino-5-tert-butyl-3,3-dimethyl-2,3-dihydro-1-benzofuran-2-oneUVSSESLOSCZNRP-UHFFFAOYSA-NSCHEMBL3800186-amino-5-tert-butyl-3,3-dimethylbenzofuran-2(3H)-oneDTXSID007323392(3H)-Benzofuranone, 6-aMino-5-(1,1-diMethylethyl)-3,3-diMethyl-6-Amino-5-tert-butyl-3,3-dimethyl-1-benzofuran-2(3H)-one

Database identifiers

CAS: 1246213-40-0
PubChem CID: 59544148
DTXSID: DTXSID00732339

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 330

Physicochemical properties

storage temp.: 2 · 2-8°C
solubility: Chloroform; Dichloromethane; Methanol
form: Solid
color: Off-white
HS Code: 2914390090 · 2914390090

Safety & regulation

Safety data

hs_code: 2914390090

Chemistry & industry

Applications

Uses6-Amino-5-(1,1-dimethylethyl)-3,3-dimethyl-2(3H)-benzofuranone is an intermediate in synthesizing Ivacaftor Carboxylic Acid (I940605). It is an impurity of Ivacaftor (I940600); a drug used in the treatment of cystic fibrosis.