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CAS 1256584-73-2
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

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
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