CAS RN: 200630-46-2
3-METHOXY-L-TYROSINE MONOHYDRATE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS200630-46-2
- Purity/Analytical Methods: >99.0%
200630-46-2 / (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;hydrate
Basic Information
CAS
200630-46-2
Multi CAS
No
Molecular Formula
C10H15NO5
Molecular Weight
229.230000
Exact Mass
229.095023
SMILES
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O.O
InChI
InChI=1S/C10H13NO4.H2O/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14;/h2-3,5,7,12H,4,11H2,1H3,(H,13,14);1H2/t7-;/m0./s1
InChIKey
IDRRCKUGGXLORG-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
57.59
TPSA
124.28
LogP / Solubility
WLOGP
-0.47
MLOGP
-0.41
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.45
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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![CAS 200636-54-0 Phosphine oxide, [(2Z)-2-[(3R,4R,5R)-3,5-bis[[(1,1-diMethylethyl)diMethylsilyl]oxy]-4-[3-[[(1,1-diMethylethyl)diMethylsilyl]oxy]propoxy]-2-Methylenecyclohexylidene]ethyl]diphenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/200636-54-0.gif)
