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CAS 129101-36-6
PharmaCompass
  • Chemistry
CAS 129101-36-6
Also known as: 129101-36-6, 2h-1-benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2s)-, Nebivololo intermediate 3, Schembl1735559, Ctk0f6052, Mfcd20487794
Molecular Formula
C10H9FO3
Molecular Weight
196.177  g/mol
InChI Key
ZNJANLXCXMVFFI-VIFPVBQESA-N

1 2D Structure

CAS 129101-36-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-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-/m0/s1
2.1.3 InChI Key
ZNJANLXCXMVFFI-VIFPVBQESA-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. 129101-36-6

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

3. Nebivololo Intermediate 3

4. Schembl1735559

5. Ctk0f6052

6. Mfcd20487794

7. Zinc20357951

8. Akos027439947

9. Aj-77209

10. Ak499415

11. Ts-02773

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

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

14. (2s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-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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