CAS RN: 191401-35-1
Amino-o-tolyl-acetic acid methyl ester hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS191401-35-1
- Purity/Analytical Methods: >99.0%
191401-35-1 / methyl 2-amino-2-(2-methylphenyl)acetate;hydrochloride
Basic Information
CAS
191401-35-1
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
CC1=CC=CC=C1C(C(=O)OC)N.Cl
InChI
InChI=1S/C10H13NO2.ClH/c1-7-5-3-4-6-8(7)9(11)10(12)13-2;/h3-6,9H,11H2,1-2H3;1H
InChIKey
IKDHYWCEIUBSOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.37
TPSA
52.32
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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