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CAS 108179-91-5 SKF 83566 hydrobromide molecular structure lightbox
CAS RN: 108179-91-5

SKF 83566 hydrobromide

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Batchno.20250315 5mg Out of stock 15 business days Inquiry
  • Product code: LINS902261
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108179-91-5 / 8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrobromide

8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol hydrobromide | 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo(d)azepin-7-ol hydrobromide | RefChem:547748

Standard CAS: 108179-91-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108179-91-5
Multi CAS
Yes
Molecular Formula
C17H19Br2NO
Molecular Weight
413.100000
Exact Mass
412.981290
SMILES
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br.Br
InChI
InChI=1S/C17H18BrNO.BrH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H
InChIKey
SDQJYYGODYRPBR-UHFFFAOYSA-N
Synonyms
8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol hydrobromide 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo(d)azepin-7-ol hydrobromide RefChem:547748 846-347-9 SKF 83566 hydrobromide

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
95.61
TPSA
23.47

LogP / Solubility

WLOGP
4.35
MLOGP
3.86
XLogP3
4.35
Consensus LogP
4.19
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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