CAS RN: 474330-54-6
5-aMino-2-broMo-4-Methylbenzoic acid Methyl ester
- Product code: SSC-154361
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: 1g, 0.25g, 0.1g, 5g
- Available purity: ≥95%
- 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.
474330-54-6 / methyl 5-amino-2-bromo-4-methylbenzoate
Basic Information
CAS
474330-54-6
Multi CAS
Yes
Molecular Formula
BC9H10O2Rn
Molecular Weight
244.080000
Exact Mass
242.989490
InChI
InChI=1S/C9H10BrNO2/c1-5-3-7(10)6(4-8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
YZLNWLHJRDAYTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.63
TPSA
52.32
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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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