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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceutical
b-D-Glucopyranosiduronic acid,3-(5'-chloro-4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl structure
b-D-Glucopyranosiduronic acid,3-(5'-chloro-4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl structure

b-D-Glucopyranosiduronic acid,3-(5'-chloro-4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl

Iupac Name:2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CAS No.:35661-39-3
Molecular Weight:311.33188
1. Names and Identifiers
1.1 Name
b-D-Glucopyranosiduronic acid,3-(5'-chloro-4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl
1.2 Synonyms

Glucuron

1.3 CAS No.
35661-39-3
1.4 CID
6364642
1.5 Molecular Formula
C22H26O2 (isomer)
1.6 Inchi
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
1.7 InChkey
QWXZOFZKSQXPDC-NSHDSACASA-N
1.8 Canonical Smiles
CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.9 Isomers Smiles
C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. 3D Conformer
3. Properties
3.1 Melting Point
150-154℃
3.2 Boiling Point
188°Cat760mmHg
3.3 Refractive Index
-18.5 ° (C=1, DMF)
3.4 Alpha
-19 o (C=1,DMF)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
4.4 Transport
OTH
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:311.33188g/mol
  • Molecular Formula:C22H26O2
  • Exact Mass:311.115758
  • Monoisotopic Mass:311.115758
  • Complexity:430
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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