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CAS 10548-83-1 1-(3′,4′-Dimethoxyphenyl)-1-propanol molecular structure lightbox
CAS RN: 10548-83-1

1-(3′,4′-Dimethoxyphenyl)-1-propanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10548-83-1
  • Purity/Analytical Methods: >99.0%
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10548-83-1 / 1-(3,4-dimethoxyphenyl)propan-1-ol

1-(3,4-dimethoxyphenyl)propan-1-ol | DTXSID90386305 | RefChem:224032

Standard CAS: 10548-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10548-83-1
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
SMILES
CCC(C1=CC(=C(C=C1)OC)OC)O
InChI
InChI=1S/C11H16O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7,9,12H,4H2,1-3H3
InChIKey
NMYXSFKGIICIIM-UHFFFAOYSA-N
Synonyms
1-(3,4-dimethoxyphenyl)propan-1-ol DTXSID90386305 RefChem:224032 DTXCID40337327 1-(3',4'-dimethoxyphenyl)-1-propanol

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.8
TPSA
38.69

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.85
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.39

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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