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N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine structure
N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine structure

N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Iupac Name:propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CAS No.: 1190307-88-0
Molecular Weight:529.45300
Modify Date.: 2022-02-23 21:14
1. Names and Identifiers
1.1 Name
N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
1.2 Synonyms

N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

1.3 CAS No.
1190307-88-0
1.4 CID
45375808
1.5 Molecular Formula
C8H11N (isomer)
1.6 Inchi
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
1.7 InChkey
TTZHDVOVKQGIBA-IQWMDFIBSA-N
1.8 Canonical Smiles
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
1.9 Isomers Smiles
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
2. Properties
3.1 Melting point
120-125°C
3.1 Refractive index
1.573
3.1 Flash Point
253.7±27.3 °C (Predicted)
3.1 Vapour pressure
1.78X10-10 mm Hg at 25 °C (est)
3.1 Precise Quality
529.16300
3.1 PSA
167.99000
3.1 logP
2.04740
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight: 529.45300g/mol
  • Molecular Formula: C8H11N
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1
  • Exact Mass: 529.16254467
  • Monoisotopic Mass: 529.16254467
  • Complexity: 913
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Topological Polar Surface Area: 153
  • Heavy Atom Count: 36
  • Defined Atom Stereocenter Count: 6
  • 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: AAADceB7PQIAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABAAAAHwAQiCAADDzhkAYzDoPABxCIQCHWWICCAAAgIgAIiIGOCMiLNiKAkRKPcAAv1zMLiMewcAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation