CAS RN: 59833-69-1
3-AMINO-4-CHLOROPHENYLACETIC ACID METHYL ESTER
- Product code: SSC-168398
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, 5g, 10g
- Available purity: ≥98%
- Inventory rows with stock: 2
- 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.
59833-69-1 / 2-(4-amino-3-chlorophenyl)propanoic acid
Basic Information
CAS
59833-69-1
Multi CAS
Yes
Molecular Formula
C9H10CLNO2
Molecular Weight
199.630000
Exact Mass
199.040006
InChI
InChI=1S/C9H10ClNO2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3
InChIKey
XDJOZRQUCQQBCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.92
TPSA
63.32
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.9
Consensus LogP
1.96
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-2.44
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
2
