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Androstano[2,3-c][1,2,5]oxadiazole(8CI,9CI) structure
Androstano[2,3-c][1,2,5]oxadiazole(8CI,9CI) structure

Androstano[2,3-c][1,2,5]oxadiazole(8CI,9CI)

Iupac Name:(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CAS No.: 10418-03-8
Molecular Weight:328.49200
Modify Date.: 2022-03-15 14:42
1. Names and Identifiers
1.1 Name
Androstano[2,3-c][1,2,5]oxadiazole(8CI,9CI)
1.2 Synonyms

[3aS-(3aa,3bb,10ab,10ba,12ab)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-Tetradecahydro-10a,12a-dimethyl-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazole 1H-Cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazole,2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-10a,12a-dimethyl-,[3aS-(3aa,3bb,10ab,10ba,12ab)]- 1H-Cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazole,androstano[2,3-c][1,2,5]oxadiazole deriv. Androstano[2,3-c]furazan

1.3 CAS No.
10418-03-8
1.4 CID
25249
1.5 Molecular Formula
C4H6F3NO (isomer)
1.6 Inchi
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1
1.7 InChkey
LKAJKIOFIWVMDJ-IYRCEVNGSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
2. Properties
3.1 Density
1.26
3.1 Melting point
242ºC
3.1 Boiling point
70.7°Cat760mmHg
3.1 Refractive index
34 ° (C=0.4, CHCl3)
3.1 Flash Point
405.1°C
3.1 Vapour pressure
1.89E-10mmHg at 25°C
3.1 Precise Quality
328.25100
3.1 PSA
48.91000
3.1 logP
4.11810
3. Safety and Handling
4.1 Symbol
GHS02, GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R63
4.1 Safety Statements
53-22-36/37/39-36-26
4.1 Hazard Declaration
H225-H315-H360FD
4.1 RIDADR
UN2252 - class 3 - PG 2 - 1,2-Dimethoxyethane solution
4.1 Caution Statement
P201-P210-P280-P308 + P313-P370 + P378-P403 + P235
4.1 WGK Germany
3
4.1 RTECS
BV8741000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 328.49200g/mol
  • Molecular Formula: C4H6F3NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.5
  • Exact Mass: 328.251463648
  • Monoisotopic Mass: 328.251463648
  • Complexity: 538
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 48.9
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 7
  • 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: AAADcfB7IAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHjBgAAAHgAYCAAAD0zBngQugJBjAgCiAxRnQACQBAAggAAQOSAwRBgAIIIA0cCAxABkmAAISAOQwPAPgAAAAAAAAACQAASAACQAAYAADAAAAA==
7. Realated Product Infomation