CAS RN: 2061996-52-7
(3R)-3-AMINO-3-(3,4-DIMETHYLPHENYL)PROPANOIC ACID HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2061996-52-7
- Purity/Analytical Methods: >99.0%
2061996-52-7 / (3R)-3-amino-3-(3,4-dimethylphenyl)propanoic acid;hydrochloride
Basic Information
CAS
2061996-52-7
Multi CAS
No
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
CC1=C(C=C(C=C1)[C@@H](CC(=O)O)N)C.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-7-3-4-9(5-8(7)2)10(12)6-11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H/t10-;/m1./s1
InChIKey
ZYIPAJHUXGHXJR-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.35
TPSA
63.32
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
(S)-2-Amino-2-(3-(methylthio)phenyl)ethanol hydrochloride
- CAS RN: 2061996-54-9
- Product Code: starshine_CAS2061996-54-9
- Purity/Analytical method: >99.0%
-
(1S)-1-(3,5-DIMETHOXYPHENYL)PROPAN-1-AMINE HYDROCHLORIDE
- CAS RN: 2061996-57-2
- Product Code: starshine_CAS2061996-57-2
- Purity/Analytical method: >99.0%
-
(2S)-2-AMINO-3-(2,6-DIFLUOROPYRIDIN-3-YL)PROPANOIC ACID DIHYDROCHLORIDE
- CAS RN: 2061996-59-4
- Product Code: starshine_CAS2061996-59-4
- Purity/Analytical method: >99.0%
-
(R)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride
- CAS RN: 2061996-60-7
- Product Code: SSC-097210
-
(S)-5-Fluoro-2-(pyrrolidin-2-yl)pyridine dihydrochloride
- CAS RN: 2061996-62-9
- Product Code: starshine_CAS2061996-62-9
- Purity/Analytical method: >99.0%
-
(S)-1-(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)ethanamine hydrochloride
- CAS RN: 2061996-63-0
- Product Code: starshine_CAS2061996-63-0
- Purity/Analytical method: >99.0%
![CAS 2061996-63-0 (S)-1-(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)ethanamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2061996-63-0.png)