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tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate structure
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate structure

tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate

Iupac Name:5-chloroquinolin-8-amine
CAS No.: 5432-09-7
Molecular Weight:178.619
Modify Date.: 2021-08-31 13:01
1. Names and Identifiers
1.1 Name
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate
1.2 Synonyms

(4-(TERT-BUTOXYCARBONYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-7-YL)BORONIC ACID PINACOL ESTER 2,3-dihydro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazine-4-carboxylic acid 1,1-dimethylethyl ester 2-Methyl-2-propanyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxylate 4H-1,4-Benzoxazine-4-carboxylic acid, 2,3-dihydro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester MFCD16036419 tert-butyl 2,3-dihydro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b][1,4]oxazine-4-carboxylate tert-Butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carbo

1.3 CAS No.
5432-09-7
1.4 CID
224860
1.5 Molecular Formula
C16H10F2N6O (isomer)
1.6 Inchi
InChI=1S/C9H7ClN2/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-5H,11H2
1.7 InChkey
TVSJIVLFKNZFBJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=CC(=C2N=C1)N)Cl
1.9 Isomers Smiles
C1=CC2=C(C=CC(=C2N=C1)N)Cl
2. Properties
3.1 Refractive index
1.712
3.1 Precise Quality
178.03000
3.1 PSA
38.91000
3.1 logP
3.05160
3. Computational chemical data
  • Molecular Weight: 178.619g/mol
  • Molecular Formula: C16H10F2N6O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 178.0297759
  • Monoisotopic Mass: 178.0297759
  • Complexity: 163
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 38.9
  • Heavy Atom Count: 12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIQAAAADArBHiQ8wPJIEACgAzRnRACCgCAxFyAI2CA4dpgIYOLBk5GUIAhgkADIyAcQgIAOAABAQAIDACAAAICABAYAQAAAAAAAAA==
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