CAS RN: 100201-57-8
2,3-Dihydroxy-3-(4-hydroxyphenyl)propanoic acid
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251109 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS100201-57-8
- Purity/Analytical Methods: >99.0%
100201-57-8 / 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid
2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid | DTXSID60702699 | RefChem:81748
Basic Information
CAS
100201-57-8
Multi CAS
No
Molecular Formula
C9H10O5
Molecular Weight
198.170000
Exact Mass
198.052823
SMILES
C1=CC(=CC=C1C(C(C(=O)O)O)O)O
InChI
InChI=1S/C9H10O5/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,10-12H,(H,13,14)
InChIKey
LERAXVLCHXAZGX-UHFFFAOYSA-N
Synonyms
2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid
DTXSID60702699
RefChem:81748
DTXCID30653447
2,3-Dihydroxy-3-(4-hydroxyphenyl)propanoate
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
46.71
TPSA
97.99
LogP / Solubility
WLOGP
-0.13
MLOGP
-0.11
XLogP3
-0.3
Consensus LogP
-0.18
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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