cGAS-IN-2

CAT: 0607-BA5951-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5951-5Size:5 mg

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CAS Number

2765273-11-6

Molecular Formula

C16H18Cl2N2O2

Molecular Weight

341.23

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

cGAS-IN-2

CAS Number	2765273-11-6
PubChem CID	171034419
IUPAC Name	1-[(1S,3R)-6,7-dichloro-1,3-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
Molecular Formula	C16H18Cl2N2O2
Molecular Weight	341.2
XLogP	3.4
Topological Polar Surface Area	45.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	436

SMILES

C[C@@H]1CC2=C([C@@H](N1C(=O)COC)C)C3=C(N2)C(=C(C=C3)Cl)Cl

InChI

InChI=1S/C16H18Cl2N2O2/c1-8-6-12-14(9(2)20(8)13(21)7-22-3)10-4-5-11(17)15(18)16(10)19-12/h4-5,8-9,19H,6-7H2,1-3H3/t8-,9+/m1/s1

InChIKey

DSDHEJULZLPMMU-BDAKNGLRSA-N

Chemical Structure

2D Structure

CAS: 2765273-11-6

CID: 171034419

Formula: C16H18Cl2N2O2

MW: 341.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	341.2
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	340.0745332
Monoisotopic Mass	340.0745332
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes