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CAS 855360-86-0 5-Bromo-1,10-phenanthroline Monohydrate molecular structure lightbox
CAS RN: 855360-86-0

5-Bromo-1,10-phenanthroline Monohydrate

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250712 10g Out of stock Inquiry
Batchno.20250915 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251014 250mg In stock Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260207 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: LINB888175
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855360-86-0 / 5-bromo-1,10-phenanthroline;hydrate

Standard CAS: 855360-86-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
855360-86-0
Multi CAS
Yes
Molecular Formula
BC12H9ORn2
Molecular Weight
277.120000
Exact Mass
275.989830
InChI
InChI=1S/C12H7BrN2.H2O/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h1-7H;1H2
InChIKey
VTTKUSYSKOIISY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.36
TPSA
57.28

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.72
Consensus LogP
2.61
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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