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Home> Hot Product Listed Z   > ZINC12180792
138199-71-0 structure

ZINC12180792

CAS No.:138199-71-0
Molecular Weight:740.762
Molecular Formula:C21H19N5O3 (isomer)
Names and Identifiers
Synonyms

AKOS024626449 F2073-0596 MCULE-3523014738 MOLPORT-003-099-903 n-(2,7-dimethyl-4-oxo-4h-pyrido[1,2-a]pyrimidin-3-yl)-9h-xanthene-9-carboxamide

Inchi
InChI=1S/2C18H20FN3O4.H2O/c2*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h2*7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t2*10-;/m00./s1
InChkey
SUIQUYDRLGGZOL-RCWTXCDDSA-N
Canonical Smiles
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O
Isomers Smiles
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C[C@H]1COC2=
C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O
Properties
Melting Point
214-216℃
Vapour
6.7E-14mmHg at 25°C
Safety and Handling
Risk Statements
50/53
Safety Statements
S24/25
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

P201 Obtain special instructions before use.

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

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

P263 Avoid contact during pregnancy and while nursing.

Response

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

P330 Rinse mouth.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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

Computational chemical data
  • Molecular Weight:740.762g/mol
  • Molecular Formula:C21H19N5O3
  • Compound Is Canonicalized:True
  • Exact Mass:740.298
  • Monoisotopic Mass:740.298
  • Complexity:634
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:148A^2
  • Heavy Atom Count:53
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/vYAAAAAAAAAAAAAAAAAAAAAAAAA8eLFiAAAAAACxQAAAHwAACAAADCzhmA4yzoMABgCI AqTWSACCCAAlIAAAiAENTMgOZj7M9NuXeajk4BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:+86-311-85355123
  • Fax:+86-311-85355123
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-312-18103315327
  • Fax:86-312-18103315327
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-311-66600578
  • Fax:86-311-66600576
  • Tel:86-27-59262863
  • Fax:86-27-59420980
 
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