TC-S 7005 10mg

CAT: 0628-A19952-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A19952-10Size:10 mg

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CAS Number

1082739-92-1

Chemical Information

3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine

CAS Number	1082739-92-1
PubChem CID	24971422
IUPAC Name	3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
Molecular Formula	C21H17N3O3
Molecular Weight	359.4
XLogP	4.3
Topological Polar Surface Area	69.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	501

SMILES

C[C@@H](C1=CC=CC=C1)NC2=NC=C3C(=C2)C(=NO3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H17N3O3/c1-13(14-5-3-2-4-6-14)23-20-10-16-19(11-22-20)27-24-21(16)15-7-8-17-18(9-15)26-12-25-17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1

InChIKey

DAAGOCSHXCDWDY-ZDUSSCGKSA-N

Chemical Structure

2D Structure

CAS: 1082739-92-1

CID: 24971422

Formula: C21H17N3O3

MW: 359.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.4
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	359.12699141
Monoisotopic Mass	359.12699141
Topological Polar Surface Area	69.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	501
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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