CAS RN: 1391483-59-2
METHYL 2-((1S)-1-AMINOETHYL)BENZOATE 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.20260413 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391483-59-2
- Purity/Analytical Methods: >99.0%
1391483-59-2 / methyl 2-[(1S)-1-aminoethyl]benzoate;hydrochloride
Basic Information
CAS
1391483-59-2
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
C[C@@H](C1=CC=CC=C1C(=O)OC)N.Cl
InChI
InChI=1S/C10H13NO2.ClH/c1-7(11)8-5-3-4-6-9(8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKey
ULMRKIOVDPKQKH-FJXQXJEOSA-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
57.63
TPSA
52.32
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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