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4-Thiazolecarboxamide,2-[(2,3-dihydro-3,3,6-trimethyl-1H-inden-5-yl)oxy]-N-[4,6-dimethoxy-2-[(1-methyl-3-azetidinyl)amino]-5-pyrimidinyl]- structure
4-Thiazolecarboxamide,2-[(2,3-dihydro-3,3,6-trimethyl-1H-inden-5-yl)oxy]-N-[4,6-dimethoxy-2-[(1-methyl-3-azetidinyl)amino]-5-pyrimidinyl]- structure

4-Thiazolecarboxamide,2-[(2,3-dihydro-3,3,6-trimethyl-1H-inden-5-yl)oxy]-N-[4,6-dimethoxy-2-[(1-methyl-3-azetidinyl)amino]-5-pyrimidinyl]-

Iupac Name:1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride
CAS No.: 101827-46-7
Molecular Weight:353.934
Modify Date.: 2022-04-02 00:52
1. Names and Identifiers
1.1 Name
4-Thiazolecarboxamide,2-[(2,3-dihydro-3,3,6-trimethyl-1H-inden-5-yl)oxy]-N-[4,6-dimethoxy-2-[(1-methyl-3-azetidinyl)amino]-5-pyrimidinyl]-
1.2 CAS No.
101827-46-7
1.3 CID
443867
1.4 Molecular Formula
C19H20O5 (isomer)
1.5 Inchi
InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
1.6 InChkey
LJBSAUIFGPSHCN-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl
1.8 Isomers Smiles
CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl
2. Properties
3.1 Melting point
210-214℃
3.1 Refractive index
1.598
3.1 Vapour pressure
1.82E-07mmHg at 25°C
3.1 Precise Quality
353.19100
3.1 PSA
3.24000
3.1 logP
6.57130
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
21
4.1 Safety Statements
44
4.1 Hazard Declaration
H312
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
nwg
4.1 RTECS
QJ8585000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

Precautionary statement(s)
Prevention

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 353.934g/mol
  • Molecular Formula: C19H20O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 353.1910276
  • Monoisotopic Mass: 353.1910276
  • Complexity: 374
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 3.2
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHAAAAAAADgDBGAQyAMMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgMAPwAACAAAQAACAAAQAACAAAAAAAAAAAA==
7. Realated Product Infomation