CAS RN: 555-30-6
3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine Sesquihydrate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250401 | 50mg / 200mg / 1g / 5g | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: ICTD1817
- Purity/Analytical Methods: >98.0%(T)(HPLC)
555-30-6 / (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Basic Information
CAS
555-30-6
Multi CAS
Yes
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
InChI
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
CJCSPKMFHVPWAR-JTQLQIEISA-N
Physical Properties
Melting Point
572 °F approximately (decomposes) (NTP, 1992)
>300
300 °C
Physical Description
Methyl dopa appears as colorless or almost colorless crystals or white to yellowish-white fine powder. Almost tasteless. In the sesquihydrate form. pH (saturated aqueous solution) about 5.0. (NTP, 1992)
Solid
Appearance
Minute, anhyd crystals from methanol
WHITE TO YELLOWISH WHITE, FINE POWDER, WHICH MAY CONTAIN FRIABLE LUMPS
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
53.7
TPSA
103.78
LogP / Solubility
WLOGP
0.44
MLOGP
0.39
XLogP3
-1.9
Consensus LogP
-0.36
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-3.69
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
