CAS RN: 1005336-17-3
(E)-3-(Dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250307 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1005336-17-3
- Purity/Analytical Methods: >99.0%
1005336-17-3 / (E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
(2E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)-2-propen-1-one | (E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one | (2E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Basic Information
CAS
1005336-17-3
Multi CAS
Yes
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CN(C)/C=C/C(=O)C1=C(C=C(C=C1)OC)O
InChI
InChI=1S/C12H15NO3/c1-13(2)7-6-11(14)10-5-4-9(16-3)8-12(10)15/h4-8,15H,1-3H3/b7-6+
InChIKey
GIWPLJABJPALKR-VOTSOKGWSA-N
Synonyms
(2E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)-2-propen-1-one
(E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
(2E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
MFCD10700291
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.82
TPSA
49.77
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
2.3
Consensus LogP
1.81
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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