![CAS 1261254-33-4 (+/-)-Catechin-[13C3] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261254-33-4.gif)
CAS RN: 1261254-33-4
(+/-)-Catechin-[13C3]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260315 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1261254-33-4
- Purity/Analytical Methods: >99.0%
1261254-33-4 / (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Basic Information
CAS
1261254-33-4
Multi CAS
No
Molecular Formula
C15H14O6
Molecular Weight
293.250000
Exact Mass
293.089103
SMILES
[13CH2]1[13C@H]([13C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1/i6+1,13+1,15+1
InChIKey
PFTAWBLQPZVEMU-QLZQUIFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
72.62
TPSA
110.38
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
0.4
Consensus LogP
1.11
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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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