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Also known as: 1256584-73-2, Mfcd22571222, 4-ethyl-3-iodo-alpha,alpha-dimethylbenzeneacetic acid, Alectinib intermediates, Alectinib intermediate a, Schembl897783
Molecular Formula
C12H15IO2
Molecular Weight
318.15  g/mol
InChI Key
RUVGXZCQYVEAKQ-UHFFFAOYSA-N

CAS 1256584-73-2
1 2D Structure

CAS 1256584-73-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid
2.1.2 InChI
InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
2.1.3 InChI Key
RUVGXZCQYVEAKQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1256584-73-2

2. Mfcd22571222

3. 4-ethyl-3-iodo-alpha,alpha-dimethylbenzeneacetic Acid

4. Alectinib Intermediates

5. Alectinib Intermediate A

6. Schembl897783

7. Amy3286

8. Dtxsid601252711

9. Cs-m1475

10. Zinc95080137

11. Ac-30651

12. Cs-13282

13. Sy275458

14. Db-103641

15. Ft-0701229

16. F16820

17. 2-(4-ethyl-3-iodophenyl)-2-methylpropanoicacid

18. A935503

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 318.15 g/mol
Molecular Formula C12H15IO2
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass318.01168 g/mol
Monoisotopic Mass318.01168 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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