CAS RN: 1263078-19-8
(S)-3-(3,4-DIHYDROXYPHENYL)-N,N-DIMETHYL-2-METHYLAMINOPROPIONAMIDE HBR
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1263078-19-8
- Purity/Analytical Methods: >99.0%
1263078-19-8 / (2S)-3-(3,4-dihydroxyphenyl)-N,N-dimethyl-2-(methylamino)propanamide;hydrobromide
Basic Information
CAS
1263078-19-8
Multi CAS
No
Molecular Formula
C12H19BrN2O3
Molecular Weight
319.190000
Exact Mass
318.057910
SMILES
CN[C@@H](CC1=CC(=C(C=C1)O)O)C(=O)N(C)C.Br
InChI
InChI=1S/C12H18N2O3.BrH/c1-13-9(12(17)14(2)3)6-8-4-5-10(15)11(16)7-8;/h4-5,7,9,13,15-16H,6H2,1-3H3;1H/t9-;/m0./s1
InChIKey
YSMOCBZQQJAOPI-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
75.34
TPSA
72.8
LogP / Solubility
WLOGP
0.89
MLOGP
0.8
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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