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CAS 129101-37-7
PharmaCompass
  • Chemistry
CAS 129101-37-7
Also known as: 129101-37-7, (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylicacid, (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid, (2r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid, 2h-1-benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, (2r)-, Schembl1737016
Molecular Formula
C10H9FO3
Molecular Weight
196.177  g/mol
InChI Key
ZNJANLXCXMVFFI-SECBINFHSA-N

1 2D Structure

CAS 129101-37-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
2.1.2 InChI
InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)/t9-/m1/s1
2.1.3 InChI Key
ZNJANLXCXMVFFI-SECBINFHSA-N
2.1.4 Canonical SMILES
C1CC2=C(C=CC(=C2)F)OC1C(=O)O
2.1.5 Isomeric SMILES
C1CC2=C(C=CC(=C2)F)O[C@H]1C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 129101-37-7

2. (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylicacid

3. (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

4. (2r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

5. 2h-1-benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, (2r)-

6. Schembl1737016

7. Ctk0h3302

8. Ks-00000phn

9. Molport-005-943-006

10. Mfcd09955074

11. Zinc19616003

12. Akos006314748

13. (r)-6-fluorochromane-2-carboxylic Acid

14. Aj-74022

15. Ak-78542

16. Ds-17355

17. St24035515

18. J3.501.654f

19. 101f377

20. (2r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2beta-carboxylic Acid

2.3 Create Date
2009-05-28
3 Chemical and Physical Properties
Molecular Weight 196.177 g/mol
Molecular Formula C10H9FO3
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass196.054 g/mol
Monoisotopic Mass196.054 g/mol
Topological Polar Surface Area46.5 A^2
Heavy Atom Count14
Formal Charge0
Complexity231
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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