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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate  /  Others  /  Organic Intermediates
Hexanedioic acid,5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-3-oxo-, dimethyl ester,(5R)- structure
Hexanedioic acid,5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-3-oxo-, dimethyl ester,(5R)- structure

Hexanedioic acid,5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-3-oxo-, dimethyl ester,(5R)-

Iupac Name:9-methoxyfuro[3,2-g]chromen-7-one
CAS No.:298-81-7
Molecular Weight:216.192
1. Names and Identifiers
1.1 Name
Hexanedioic acid,5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-3-oxo-, dimethyl ester,(5R)-
1.2 CAS No.
298-81-7
1.3 CID
4114
1.4 Molecular Formula
C28H32N2O4S (isomer)
1.5 Inchi
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
1.6 InChkey
QXKHYNVANLEOEG-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
1.8 Isomers Smiles
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
2. 3D Conformer
3. Properties
3.1 Melting Point
143-148℃
3.2 Vapour
4.33E-07mmHg at 25°C
3.3 Refractive Index
1.635
4. Safety and Handling
4.1 Risk Statements
R22;R34;R45;R46
4.2 Safety Statements
S26;S36/37/39;S45;S53
4.3 HazardClass
6.1
4.4 PackingGroup
I; II; III
4.5 Transport
3216
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

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.

Response

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:216.192g/mol
  • Molecular Formula:C28H32N2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:216.042
  • Monoisotopic Mass:216.042
  • Complexity:325
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:48.7A^2
  • Heavy Atom Count:16
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAAAAAADASgmAIyDsAABECI AqjSiAICCAAkIAAIiAFGiMgNJzaENR6CO2Kl4BUKqYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAA AA==
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