CAS RN: 38309-89-6
2,7-BIS(BROMOMETHYL)NAPHTHALENE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS38309-89-6
- Purity/Analytical Methods: >99.0%
38309-89-6 / 2,7-bis(bromomethyl)naphthalene
Basic Information
CAS
38309-89-6
Multi CAS
No
Molecular Formula
C12H10BR2
Molecular Weight
314.010000
Exact Mass
313.912880
InChI
InChI=1S/C12H10Br2/c13-7-9-1-3-11-4-2-10(8-14)6-12(11)5-9/h1-6H,7-8H2
InChIKey
FJSRQBBGMVBGHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
Molar refractivity
69.21
TPSA
0.0000
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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