MDL-29951

CAT: 0127-BUP07166-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07166-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

130798-51-5

Purity

=98%

Smiles

OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O

Chemical Information

Mdl-29951

CAS Number	130798-51-5
PubChem CID	446916
IUPAC Name	3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
Molecular Formula	C12H9Cl2NO4
Molecular Weight	302.11
XLogP	2.9
Topological Polar Surface Area	90.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	379

SMILES

C1=C(C=C(C2=C1NC(=C2CCC(=O)O)C(=O)O)Cl)Cl

InChI

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

InChIKey

KNBSYZNKEAWABY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 130798-51-5

CID: 446916

Formula: C12H9Cl2NO4

MW: 302.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.11
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	300.9908632
Monoisotopic Mass	300.9908632
Topological Polar Surface Area	90.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	379
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes