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CAS 133891-52-8 1-(DIPHENYLMETHYL)-3-METHYL-3-AZETIDINAMINE molecular structure lightbox
CAS RN: 133891-52-8

1-(DIPHENYLMETHYL)-3-METHYL-3-AZETIDINAMINE

  • Product code: SSC-040925
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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 133891-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

133891-52-8 / 1-benzhydryl-3-methylazetidin-3-amine

Standard CAS: 133891-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133891-52-8
Multi CAS
No
Molecular Formula
C17H20N2
Molecular Weight
252.350000
Exact Mass
252.162649
SMILES
CC1(CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C17H20N2/c1-17(18)12-19(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13,18H2,1H3
InChIKey
FFUOJTXKVPVKGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.89
TPSA
29.26

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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