Physostigmine-d3

CAT: 0926-SYB70411-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SYB70411-02Size:10 mg

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CAS Number

1217704-11-4

Smiles

CC12CCN (C1N (C3=C2C=C (C=C3) OC (=O) NC) C) C

Molecular Formula

C15H21N3O2

Molecular Weight

278.36 g/mol

Controlled

Chemical Information

Physostigmine-d3

CAS Number	1217704-11-4
PubChem CID	45040248
IUPAC Name	[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(trideuteriomethyl)carbamate
Molecular Formula	C15H21N3O2
Molecular Weight	278.36
XLogP	0.7
Topological Polar Surface Area	44.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	403

SMILES

[2H]C([2H])([2H])NC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C

InChI

InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1/i2D3

InChIKey

PIJVFDBKTWXHHD-RMLXDGKTSA-N

Chemical Structure

2D Structure

CAS: 1217704-11-4

CID: 45040248

Formula: C15H21N3O2

MW: 278.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	278.36
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	278.182207159
Monoisotopic Mass	278.182207159
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	403
Isotope Atom Count	3
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

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