Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy- structure
Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy- structure

Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-

Iupac Name:7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
CAS No.:31652-37-6
Molecular Weight:200.241
1. Names and Identifiers
1.1 Name
Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-
1.2 Synonyms

16094-33-0 2-hydroxy-3-(2-methylbutan-2-yl)benzoic acid 3-(a,a-Di-methylpropyl)salicylic acid 3-tert-Pentylsalicylic acid AC1L6KX0 AC1Q5U3Y Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy- CTK4D0662 DS-007161 DTXSID00296401 NSC 109124 nsc109124 OR227391 Salicylic acid,3-(1,1-dimethylpropyl)- Salicylicacid, 3-tert-pentyl- (8CI) ZINC1701225

1.3 CAS No.
31652-37-6
1.4 CID
169339
1.5 Molecular Formula
C21H26O5 (isomer)
1.6 Inchi
InChI=1S/C12H12N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6-7,14H,4-5H2,1H3
1.7 InChkey
VTEZDUSEJVSZGQ-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC2=C(C=C1)C3=C(N2)C=NCC3
1.9 Isomers Smiles
COC1=CC2=C(C=C1)C3=C(N2)C=NCC3
2. Properties
2.1 Density
1.306
2.2 Refractive Index
1.662
2.3 Flash Point
239.1°C
3. Computational chemical data
  • Molecular Weight:200.241g/mol
  • Molecular Formula:C21H26O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:200.094963011
  • Monoisotopic Mass:200.094963011
  • Complexity:266
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.4
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1