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Desmethyl Boc-Cyclobenzaprine

CAT: 0572-TRC-D291555-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D291555-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346604-04-3
Hazard Statement
No Data Available
Smiles
CN(CCC=C1c2ccccc2C=Cc3ccccc13)C(=O)OC(C)(C)C
Molecular Formula
C24H27NO2
Molecular Weight
361.48
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Desmethyl Boc-Cyclobenzaprine
CAS Number1346604-04-3
PubChem CID71315728
IUPAC Nametert-butyl N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]carbamate
Molecular FormulaC24H27NO2
Molecular Weight361.5
XLogP5.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity543
SMILES
CC(C)(C)OC(=O)N(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI
InChI=1S/C24H27NO2/c1-24(2,3)27-23(26)25(4)17-9-14-22-20-12-7-5-10-18(20)15-16-19-11-6-8-13-21(19)22/h5-8,10-16H,9,17H2,1-4H3
InChIKey
FRZTVRMGHLWCSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desmethyl Boc-Cyclobenzaprine
CAS: 1346604-04-3
CID: 71315728
Formula: C24H27NO2
MW: 361.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.5
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass361.204179104
Monoisotopic Mass361.204179104
Topological Polar Surface Area29.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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