CAS RN: 1330172-65-0
2-(BenzylMethylaMino)-3′,4′-dihydroxyacetophenone-d3
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.20250409 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1330172-65-0
- Purity/Analytical Methods: >99.0%
1330172-65-0 / 2-[benzyl(trideuteriomethyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
Basic Information
CAS
1330172-65-0
Multi CAS
No
Molecular Formula
C16H17NO3
Molecular Weight
274.330000
Exact Mass
274.139674
SMILES
[2H]C([2H])([2H])N(CC1=CC=CC=C1)CC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C16H17NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,18-19H,10-11H2,1H3/i1D3
InChIKey
LVERDXLUFRHUKR-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.88
TPSA
60.77
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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
1.5
Customers Also Viewed
-
![CAS 1330180-22-7 N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1330180-22-7.gif)
N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide
- CAS RN: 1330180-22-7
- Product Code: starshine_CAS1330180-22-7
- Purity/Analytical method: >99.0%
-
N-Nitrosopiperazine-d8
- CAS RN: 1330180-56-7
- Product Code: starshine_CAS1330180-56-7
- Purity/Analytical method: >99.0%
-
1-Benzhydrylpiperazine-d8
- CAS RN: 1330188-81-2
- Product Code: starshine_CAS1330188-81-2
- Purity/Analytical method: >99.0%
-
N-Benzyl N-DeMethyl TriMebutine-d5
- CAS RN: 1330189-05-3
- Product Code: starshine_CAS1330189-05-3
- Purity/Analytical method: >99.0%
-
Adapalene-d6 Methyl Ester
- CAS RN: 1330264-23-7
- Product Code: starshine_CAS1330264-23-7
- Purity/Analytical method: >99.0%
-
HAWSQZCWOQZXHI-CWDCNSFUSA-N
- CAS RN: 1330277-66-1
- Product Code: starshine_CAS1330277-66-1
- Purity/Analytical method: >99.0%