Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
116435-35-9 / 2-amino-2-(2,3-dimethoxyphenyl)acetic acid
2-amino-2-(2,3-dimethoxyphenyl)acetic Acid | AMINO-(2,3-DIMETHOXY-PHENYL)-ACETIC ACID | MFCD02662414
Basic Information
CAS
116435-35-9
Multi CAS
No
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
SMILES
COC1=CC=CC(=C1OC)C(C(=O)O)N
InChI
InChI=1S/C10H13NO4/c1-14-7-5-3-4-6(9(7)15-2)8(11)10(12)13/h3-5,8H,11H2,1-2H3,(H,12,13)
InChIKey
SKYWCOFVKFAKPJ-UHFFFAOYSA-N
Synonyms
2-amino-2-(2,3-dimethoxyphenyl)acetic Acid
AMINO-(2,3-DIMETHOXY-PHENYL)-ACETIC ACID
MFCD02662414
Benzeneacetic acid, alpha-amino-2,3-dimethoxy-
AMINO(2,3-DIMETHOXYPHENYL)ACETIC ACID
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.11
TPSA
81.78
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
-1.8
Consensus LogP
-0.11
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
