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CAS 253449-04-6 1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL molecular structure lightbox
CAS RN: 253449-04-6

1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250309 1mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250621 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS253449-04-6
  • Purity/Analytical Methods: >99.0%
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253449-04-6 / (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol

Standard CAS: 253449-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253449-04-6
Multi CAS
No
Molecular Formula
C17H18Br2N2O
Molecular Weight
426.100000
Exact Mass
425.976540
SMILES
CN(C)C[C@@H](CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O
InChI
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3
InChIKey
XUBJEDZHBUPBKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.4
TPSA
28.4

LogP / Solubility

WLOGP
4.24
MLOGP
3.76
XLogP3
4.1
Consensus LogP
4.03
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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