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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Others  /  Pharmaceuticals and Biochemicals
MOLPORT-009-403-563 structure
MOLPORT-009-403-563 structure

MOLPORT-009-403-563

Iupac Name:N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-
methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide hydrate
CAS No.:863127-77-9
Molecular Weight:506.02082
1. Names and Identifiers
1.1 Name
MOLPORT-009-403-563
1.2 Synonyms

isopropyl 3-{[5-(tert-butylsulfamoyl)-2-methylphenyl]formamido}propanoate MCULE-7527495755 propan-2-yl 3-{[5-(tert-butylsulfamoyl)-2-methylphenyl]formamido}propanoate T6886948 Z146362064 ZINC52970006

1.3 CAS No.
863127-77-9
1.4 CID
11540687
1.5 Molecular Formula
C19H16N4O2 (isomer)
1.6 Inchi
InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
1.7 InChkey
XHXFZZNHDVTMLI-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O
1.9 Isomers Smiles
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O
2. Properties
3.1 Melting point
97-99?°C(lit.)
3.1 Precise Quality
505.16600
3.1 PSA
143.98000
3.1 logP
3.39810
3. Safety and Handling
4.1 Risk Statements
S26-S27-S28-S36/37/39-S45
4.1 Safety Statements
R34:Causes burns. R36/37/38:Irritating to eyes, respiratory system and skin .
4.1 Packing Group
II
4.1 Hazard Class
4.3
4.1 RIDADR
UN 3263 8/PG 2
4.1 WGK Germany
3
4.1 RTECS
QD8530000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H360 May damage fertility or the unborn child

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

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

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

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:506.02082g/mol
  • Molecular Formula:C19H16N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:505.1662866
  • Monoisotopic Mass:505.1662866
  • Complexity:642
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:136
  • Heavy Atom Count:34
  • 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
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