Datumetine

CAT: 0926-SCA07820-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SCA07820-01Size:10 mg

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

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CAS Number

67078-20-0

MDL Number

MFCD30748214

Smiles

C1=C (C (=C (C (=C1Br) Br) F) F) OC (F) (F) F

Molecular Formula

C16H21NO3

Molecular Weight

275.34 g/mol

Controlled

Chemical Information

Datumetine

datumetine has been reported in Datura metel with data available.

CAS Number	67078-20-0
PubChem CID	181868
IUPAC Name	4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
Molecular Formula	C16H21NO3
Molecular Weight	275.34
XLogP	0.3
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	359

SMILES

CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC

InChI

InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)

InChIKey

CMMJWJKGQZIJPB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67078-20-0

CID: 181868

Formula: C16H21NO3

MW: 275.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	275.34
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	275.15214353
Monoisotopic Mass	275.15214353
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T124428-01	Datumetine