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Home> Hot Product Listed O   > OPREA1_037979
134678-17-4 structure

OPREA1_037979

Iupac Name:4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CAS No.:134678-17-4
Molecular Weight:229.26
Molecular Formula:C22H20N2O5 (isomer)
Names and Identifiers
Synonyms

7-((pyridin-2-ylamino)(pyridin-3-yl)methyl)quinolin-8-ol 7-[(pyridin-2-ylamino)(pyridin-3-yl)methyl]quinolin-8-ol 7-[3-pyridyl(2-pyridylamino)methyl]quinolin-8-ol 7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol 7-[pyridin-3-yl(pyridin-2-ylamino)methyl]quinolin-8-ol 7-{[(pyridin-2-yl)amino](pyridin-3-yl)methyl}quinolin-8-ol AC1N5KTL AKOS000808300 AKOS016281838 CHEMBL3715521 F0842-0010 HMS1734M14 MCULE-8007580147 MOLPORT-000-422-671 OPREA1_074922 SCHEMBL14907817 sr-01000445783 SR-01000445783-1 SR-01000445783-2 ST50037483 STL487318 Z56174642

Inchi
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
InChkey
JTEGQNOMFQHVDC-NKWVEPMBSA-N
Canonical Smiles
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
Isomers Smiles
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N
Properties
Melting Point
177 °C
Vapour
4.91E-11mmHg at 25°C
Refractive Index
-142 ° (C=1, MeOH)
Alpha
D21 -135° (c = 0.38 in methanol)
HS Code
29349990
Safety and Handling
Risk Statements
63-36/37/38
Safety Statements
26-36
Transport
UN1230 - class 3 - PG 2 - Methanol, solution
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 134678-17-4 EC: OPREA1_037979 ·ECHA C&L Inventory for CAS: CAS: 134678-17-4 EC: OPREA1_037979
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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.

Response

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:229.26g/mol
  • Molecular Formula:C22H20N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.9
  • Exact Mass:229.052
  • Monoisotopic Mass:229.052
  • Complexity:331
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:113A^2
  • Heavy Atom Count:15
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgQQCAAACADlwAaBAANABgio ACJmdACAAAEAAhAIAAAYABCBEAAAAAAKAAAAFgIjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
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