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Home> Hot Product Listed M   > methanone, (3,4-dimethoxyphenyl)-2-pyrrolidinyl
69655-05-6 structure

methanone, (3,4-dimethoxyphenyl)-2-pyrrolidinyl

Iupac Name:9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
CAS No.:69655-05-6
Molecular Weight:236.231
Molecular Formula:C13H19NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
InChkey
BXZVVICBKDXVGW-NKWVEPMBSA-N
Canonical Smiles
C1CC(OC1CO)N2C=NC3=C2NC=NC3=O
Isomers Smiles
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O
Properties
Melting Point
175℃
Refractive Index
-28 ° (C=0.34, H2O)
Safety and Handling
Risk Statements
R34
Safety Statements
S26;S27;S36/37/39;S45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H341 Suspected of causing genetic defects

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:236.231g/mol
  • Molecular Formula:C13H19NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.2
  • Exact Mass:236.091
  • Monoisotopic Mass:236.091
  • Complexity:348
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.7A^2
  • Heavy Atom Count:17
  • 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: AAADccBzsAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCo AQdxdACAgC0XEKABUIGoVECBWApAyCAeQIAMAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
  • Tel:86-571-85829152
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