Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 2   > 2H-1,4-Benzodiazepin-2-one,7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-buten-1-yl)-, (3S)-
130209-82-4 structure

2H-1,4-Benzodiazepin-2-one,7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-buten-1-yl)-, (3S)-

Iupac Name:propan-2-yl
(Z)-7-[(1R,2R,3R,5S)-3,
5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CAS No.:130209-82-4
Molecular Weight:432.5928
Molecular Formula:C20H18O7 (isomer)
Names and Identifiers
Synonyms

(3s)-7-chloro-3-methyl-4-(3-methylbut-2-en-1-yl)-1,3,4,5-tetrahydro-2h-1,4-benzodiazepin-2-one (3s)-7-chloro-3-methyl-4-(3-methylbut-2-en-1-yl)-3,5-dihydro-1h-1,4-benzodiazepin-2-one (3s)-7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1h-1,4-benzodiazepin-2-one (s)-7-chloro-3-methyl-4-(3-methyl-but-2-enyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one 2h-1,4-benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-butenyl)- 2H-1,4-Benzodiazepin-2-one,7-chloro-1,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-butenyl)-, (3S)- (9CI) AC1L9TC4 AC1Q3QUX CTK4F6633

Inchi
InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1
Canonical Smiles
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O
Isomers Smiles
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)
O
Properties
Boiling Point
708.6°Cat760mmHg
Refractive Index
1.537
Flash Point
271.9°C
Alpha
D20 +31.57° (c = 0.91 in acetonitrile)
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:432.5928g/mol
  • Molecular Formula:C20H18O7
  • Exact Mass:432.287574
  • Monoisotopic Mass:432.287574
  • Complexity:526
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-188-74586545
  • Fax:86-27-83214668
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-188-74586545
  • Fax:86-27-83214668
 
<