Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
51958-51-1 / 1-bromophenanthrene
Basic Information
CAS
51958-51-1
Multi CAS
No
Molecular Formula
C14H9BR
Molecular Weight
257.120000
Exact Mass
255.988760
InChI
InChI=1S/C14H9Br/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H
InChIKey
RGJXEFKYMBTAOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
14
Molar refractivity
69.15
TPSA
0.0000
LogP / Solubility
WLOGP
4.76
MLOGP
4.19
XLogP3
5.1
Consensus LogP
4.68
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-0.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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