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CAS 109160-55-6 2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole molecular structure lightbox
CAS RN: 109160-55-6

2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS109160-55-6
  • Purity/Analytical Methods: >99.0%
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109160-55-6 / 2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole | SCHEMBL1613666 | UMNCLVIQKRHZQJ-UHFFFAOYSA-N

Standard CAS: 109160-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109160-55-6
Multi CAS
No
Molecular Formula
C13H14BrN
Molecular Weight
264.160000
Exact Mass
263.030960
SMILES
C1CCC2=C(CC1)NC3=C2C=C(C=C3)Br
InChI
InChI=1S/C13H14BrN/c14-9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)15-13/h6-8,15H,1-5H2
InChIKey
UMNCLVIQKRHZQJ-UHFFFAOYSA-N
Synonyms
2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole SCHEMBL1613666 UMNCLVIQKRHZQJ-UHFFFAOYSA-N MFCD03133849 STK678784

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.38
H-bond donors
1
Molar refractivity
67.26
TPSA
15.79

LogP / Solubility

WLOGP
4.2
MLOGP
3.7
XLogP3
4.5
Consensus LogP
4.13
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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