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CAS 135261-74-4 1-(Dimethylamino)-3-[2-(3-methoxyphenethyl)phenoxy]-2-propanol Hydrochloride molecular structure lightbox
CAS RN: 135261-74-4

1-(Dimethylamino)-3-[2-(3-methoxyphenethyl)phenoxy]-2-propanol Hydrochloride

  • Product code: SSC-043339
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 135261-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

135261-74-4 / 1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;hydrochloride

Standard CAS: 135261-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135261-74-4
Multi CAS
No
Molecular Formula
C20H28ClNO3
Molecular Weight
365.900000
Exact Mass
365.175771
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)O.Cl
InChI
InChI=1S/C20H27NO3.ClH/c1-21(2)14-18(22)15-24-20-10-5-4-8-17(20)12-11-16-7-6-9-19(13-16)23-3;/h4-10,13,18,22H,11-12,14-15H2,1-3H3;1H
InChIKey
YWZCEYHTWKUNMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.15
TPSA
41.93

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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