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CAS 53779-93-4 α-[(MethylaMino)Methyl]-β… molecular structure lightbox
CAS RN: 53779-93-4

α-[(MethylaMino)Methyl]-β…

  • Product code: SSC-161159
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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: 1g
  • Available purity: ≥95%
  • 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 53779-93-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

53779-93-4 / 3-(methylamino)-1,1-diphenylpropan-2-ol;hydrochloride

Standard CAS: 53779-93-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53779-93-4
Multi CAS
Yes
Molecular Formula
C16H20CLNO
Molecular Weight
277.790000
Exact Mass
277.123342
InChI
InChI=1S/C16H19NO.ClH/c1-17-12-15(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-11,15-18H,12H2,1H3;1H
InChIKey
WKEOHGVHWATYEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.91
TPSA
32.26

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.82
Consensus LogP
2.71
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

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