ADXSXPLGWHZMPM-UHFFFAOYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(4-amino-6-fluoro-2,3-dihydrochromen-4-yl)acetate

2.1.2 InChI

InChI=1S/C13H16FNO3/c1-2-17-12(16)8-13(15)5-6-18-11-4-3-9(14)7-10(11)13/h3-4,7H,2,5-6,8,15H2,1H3

2.1.3 InChI Key

ADXSXPLGWHZMPM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC1(CCOC2=C1C=C(C=C2)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 131436-64-1

2. Ethyl 2-(4-amino-6-fluoro-2,3-dihydrochromen-4-yl)acetate

3. 2h-1-benzopyran-4-acetic Acid, 4-amino-6-fluoro-3,4-dihydro-, Ethyl Ester

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆FNO₃
Molecular Weight	253.27 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	253.11142153 g/mol
Monoisotopic Mass	253.11142153 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 131436-64-1 manufacturers and suppliers on PharmaCompass