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CAS 67287-54-1 6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(4-hydroxyphenyl)-1H-3-benzazepinium bromide molecular structure lightbox
CAS RN: 67287-54-1

6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(4-hydroxyphenyl)-1H-3-benzazepinium bromide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS67287-54-1
  • Purity/Analytical Methods: >99.0%
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67287-54-1 / 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

Standard CAS: 67287-54-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67287-54-1
Multi CAS
Yes
Molecular Formula
C16H17BRCLNO3
Molecular Weight
386.700000
Exact Mass
385.008030
InChI
InChI=1S/C16H16ClNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
InChIKey
DSGOSRLTVBPLCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
91.63
TPSA
72.72

LogP / Solubility

WLOGP
3.31
MLOGP
2.94
XLogP3
3.31
Consensus LogP
3.19
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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