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CAS 2387602-02-8 hydrochloride molecular structure lightbox
CAS RN: 2387602-02-8

hydrochloride

  • Product code: SSC-116703
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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 2387602-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2387602-02-8 / 3-[3-(trifluoromethyl)phenyl]azetidin-3-ol;hydrochloride

Standard CAS: 2387602-02-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2387602-02-8
Multi CAS
No
Molecular Formula
C10H11ClF3NO
Molecular Weight
253.650000
Exact Mass
253.048126
SMILES
C1C(CN1)(C2=CC(=CC=C2)C(F)(F)F)O.Cl
InChI
InChI=1S/C10H10F3NO.ClH/c11-10(12,13)8-3-1-2-7(4-8)9(15)5-14-6-9;/h1-4,14-15H,5-6H2;1H
InChIKey
BGIGDRPUPXLGII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.46
TPSA
32.26

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.92
Consensus LogP
1.84
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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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