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4,7-Methano-1H-inden-5-ol, 5-ethynyloctahydro- structure
4,7-Methano-1H-inden-5-ol, 5-ethynyloctahydro- structure

4,7-Methano-1H-inden-5-ol, 5-ethynyloctahydro-

Iupac Name:1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.: 201996-62-5
Molecular Weight:245.19400
Modify Date.: 2021-08-10 19:41
1. Names and Identifiers
1.1 Name
4,7-Methano-1H-inden-5-ol, 5-ethynyloctahydro-
1.2 Synonyms

5-Ethynyloctahydro-1h-4,7-methanoinden-5-ol

1.3 CAS No.
201996-62-5
1.4 CID
101343952
1.5 Molecular Formula
C13H20N2 (isomer)
1.6 Inchi
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/i8+1
1.7 InChkey
DRTQHJPVMGBUCF-URLSOCJKSA-N
1.8 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
1.9 Isomers Smiles
C1=CN(C(=O)NC1=O)[13C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
2. Properties
3.1 Melting point
165-170℃
3.1 Refractive index
9 ° (C=2, H2O)
3.1 Precise Quality
245.07300
3.1 PSA
124.78000
3.1 logP
-2.85190
3.1 pKa
13.10±0.20(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4.1 RTECS
YR1450000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 245.19400g/mol
  • Molecular Formula: C13H20N2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 245.07289094
  • Monoisotopic Mass: 245.07289094
  • Complexity: 371
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 119
  • Heavy Atom Count: 17
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 1
  • Covalently-Bonded Unit Count: 1
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