Eptazocine

CAT: 0926-XCA52213-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA52213-02Size:500 mg

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CAS Number

72522-13-5

MDL Number

MFCD00864285

Smiles

C1=CC (=CC=C1N) S (=O) (=O) NC2=C (C=C (C=C2) Br) F

Molecular Formula

C15H21NO

Molecular Weight

231.33 g/mol

Controlled

Chemical Information

(-)-Eptazocine

Eptazocine is a member of tetralins.

CAS Number	72522-13-5
PubChem CID	3042090
IUPAC Name	(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
Molecular Formula	C15H21NO
Molecular Weight	231.33
XLogP	3
Topological Polar Surface Area	23.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	293

SMILES

C[C@@]12CCN(C[C@@H](C1)CC3=C2C=C(C=C3)O)C

InChI

InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1

InChIKey

ZOWQTJXNFTWSCS-IAQYHMDHSA-N

Chemical Structure

2D Structure

CAS: 72522-13-5

CID: 3042090

Formula: C15H21NO

MW: 231.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.33
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	231.162314293
Monoisotopic Mass	231.162314293
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	293
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