CAS RN: 63112-94-7
Benzoic acid, 2,4-bis(bromomethyl)-, methyl ester
- Product code: SSC-172668
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: 0.25g, 1g, 5g
- Available purity: >96%
- Inventory rows with stock: 3
- 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.
63112-94-7 / methyl 2,4-bis(bromomethyl)benzoate
Basic Information
CAS
63112-94-7
Multi CAS
No
Molecular Formula
C10H10BR2O2
Molecular Weight
321.990000
Exact Mass
321.902710
InChI
InChI=1S/C10H10Br2O2/c1-14-10(13)9-3-2-7(5-11)4-8(9)6-12/h2-4H,5-6H2,1H3
InChIKey
JXQSETUCFDWTNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.04
TPSA
26.3
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
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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