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Btm 1042

CAT: 0931-T23829-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T23829-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72293-40-4
Target
AChR, Others
Related Pathways
Others, Neuroscience
Bioactivity
Btm 1042 is an antispasmodic drug. It has been found to depress twitch responses in the ileum of guinea pigs.
Smiles
Cl.CN1CCN(C[C@@H]2[C@@H](Sc3ccccc3NC2=O)c2ccccc2)CC1
Molecular Formula
C21H26ClN3OS
Molecular Weight
403.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Btm 1042

RN given refers to (cis-(-))-isomer di-HCl; 87687-13-6 is BTM 1086; 72293-40-4 is BTM 1042; 72293-46-0 is BTM 1041; 72293-22-2 is BTM 1018

CAS Number72293-40-4
PubChem CID126373
IUPAC Name(2R,3S)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;dihydrochloride
Molecular FormulaC21H27Cl2N3OS
Molecular Weight440.4
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity474
SMILES
CN1CCN(CC1)C[C@@H]2[C@@H](SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C21H25N3OS.2ClH/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2*1H/t17-,20+;;/m1../s1
InChIKey
YRHGKQWXSOSAQX-KJHBKDRRSA-N
Chemical Structure
2D Structure
2D structure of Btm 1042
CAS: 72293-40-4
CID: 126373
Formula: C21H27Cl2N3OS
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass439.1251891
Monoisotopic Mass439.1251891
Topological Polar Surface Area60.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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