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CAS 216853-60-0 3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene fumarate molecular structure lightbox
CAS RN: 216853-60-0

3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene fumarate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS216853-60-0
  • Purity/Analytical Methods: >99.0%
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216853-60-0 / 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene;(E)-but-2-enedioic acid

Standard CAS: 216853-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216853-60-0
Multi CAS
No
Molecular Formula
C16H18BrNO4S
Molecular Weight
400.300000
Exact Mass
399.013990
SMILES
CN1C2CCC1C=C(C2)C3=C(C=CS3)Br.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C12H14BrNS.C4H4O4/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12;5-3(6)1-2-4(7)8/h4-6,9-10H,2-3,7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
KXBSQPLWTVQFGJ-WLHGVMLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.6
TPSA
77.84

LogP / Solubility

WLOGP
3.47
MLOGP
3.08
XLogP3
3.47
Consensus LogP
3.34
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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