CAS RN: 7101-51-1
(S)-2-AMINO-3-(3,4-DIHYDROXY-PHENYL)-PROPIONIC ACID METHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250505 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
- Product code: starshine_CAS7101-51-1
- Purity/Analytical Methods: >99.0%
7101-51-1 / methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
Basic Information
CAS
7101-51-1
Multi CAS
Yes
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
InChI
InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1
InChIKey
XBBDACCLCFWBSI-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.47
TPSA
92.78
LogP / Solubility
WLOGP
0.14
MLOGP
0.13
XLogP3
-0.2
Consensus LogP
0.02
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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