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Home> Hot Product Listed 1   > [1]Benzopyrano[2,3-b][1,5]benzodiazepin-13(6H)-one,2-chloro-1-methyl-6-(phenylmethyl)-
65-82-7 structure

[1]Benzopyrano[2,3-b][1,5]benzodiazepin-13(6H)-one,2-chloro-1-methyl-6-(phenylmethyl)-

Iupac Name:(2S)-2-acetamido-4-methylsulfanylbutanoic acid
CAS No.:65-82-7
Molecular Weight:191.245
Molecular Formula:C21H22N6O4 (isomer)
Names and Identifiers
Synonyms

(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-chloro-1-methyl-6-(phenylmethyl)- 2-Chloro-1-methyl-6-(phenylmethyl)-(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one 6-benzyl-2-chloro-1-methylchromeno[2,3-b][1,5]benzodiazepin-13-one AC1MJ6VZ LS-39327

Inchi
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChkey
XUYPXLNMDZIRQH-LURJTMIESA-N
Canonical Smiles
CC(=O)NC(CCSC)C(=O)O
Properties
Density
1.532
Melting Point
104-107℃
Boiling Point
403.5°C at 760 mmHg
Refractive Index
-21 ° (C=1, H2O)
Alpha
-20 o (C=4 H2O)
HS Code
29309070
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
HazardClass
IRRITANT
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:191.245g/mol
  • Molecular Formula:C21H22N6O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:191.062
  • Monoisotopic Mass:191.062
  • Complexity:172
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.7A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggI AAGQGAAAAAAAABAAAIGIAAACABAgACAEQAAEFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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