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1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1) structure
1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1) structure

1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)

Iupac Name:1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CAS No.: 155213-67-5
Molecular Weight:720.948
Modify Date.: 2022-02-23 11:14
1. Names and Identifiers
1.1 Name
1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)
1.2 Synonyms

1,8-DIAZABICYCLO(5.4.0)UNDEC-7-ENE, COMP 1,8-Diazabicyclo[5.4.0]undec-7-ene 4-toluenesulfonate 1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1) 1,8-diazabicyclo[5.4.0]undecene-7 p-toluenesulfonate 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine monotosylate 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium (p-tolylsulphonate) DBU p-toluenesulfonate Dbu/P-Toluenesulfonicacidsalt Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-, 4-methylbenzenesulfonate (1:1) Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-, mono(4-methylbenzenesulfonate) Pyrimido[1,2-a]azepine,2,3,4,6,7,8,9,10-octahydro-,mono(4-methylbenzenesulfonate) SA 506 U-CAT SA 506

1.3 CAS No.
155213-67-5
1.4 CID
392622
1.5 Molecular Formula
C23H26F3N3O2S (isomer)
1.6 Inchi
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
1.7 InChkey
NCDNCNXCDXHOMX-XGKFQTDJSA-N
1.8 Canonical Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
1.9 Isomers Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
2. Properties
3.1 Melting point
120-122°C
3.1 Boiling point
469.5°Cat760mmHg
3.1 Refractive index
1.599
3.1 Flash Point
443.3°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
720.31300
3.1 PSA
202.26000
3.1 logP
7.07790
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
36/38-20/21/22-41
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H302 + H312 + H332
4.1 RIDADR
UN 1648 3 / PGII
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
XA5310000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P201 Obtain special instructions before use.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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: 720.948g/mol
  • Molecular Formula: C23H26F3N3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 6
  • Exact Mass: 720.31276100
  • Monoisotopic Mass: 720.31276100
  • Complexity: 1040
  • Rotatable Bond Count: 18
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 202
  • Heavy Atom Count: 50
  • Defined Atom Stereocenter Count: 4
  • 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: AAADcfB/uABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQQCAAADTzl3ga/iZPIFgisAzV3XACC8KBxCjhI2J24bImKdDLgsTmcYAgulgL4qAeQwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Ritonavir (Ritonavire; 1,3-Thiazol-5-ylmethyl N-[(2S,3S,5S)- 3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate) is an important active pharmaceutical ingredients[1]. A synthetic chemical available for oral...
8. Realated Product Infomation