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CAS 696598-88-6 Benzeneethanol, beta-amino-3,5-dimethoxy-, (betaS)- (9CI) molecular structure lightbox
CAS RN: 696598-88-6

Benzeneethanol, beta-amino-3,5-dimethoxy-, (betaS)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS696598-88-6
  • Purity/Analytical Methods: >99.0%
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696598-88-6 / (2S)-2-amino-2-(3,5-dimethoxyphenyl)ethanol

Standard CAS: 696598-88-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
696598-88-6
Multi CAS
Yes
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
InChI
InChI=1S/C10H15NO3/c1-13-8-3-7(10(11)6-12)4-9(5-8)14-2/h3-5,10,12H,6,11H2,1-2H3/t10-/m1/s1
InChIKey
XWXNGXAJTYOQRJ-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.56
TPSA
64.71

LogP / Solubility

WLOGP
0.7
MLOGP
0.61
XLogP3
0.1
Consensus LogP
0.47
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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