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CAS 1239262-36-2 S 2101 molecular structure lightbox
CAS RN: 1239262-36-2

S 2101

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260105 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1239262-36-2
  • Purity/Analytical Methods: >99.0%
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1239262-36-2 / trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropan-1-amine;hydrochloride

Standard CAS: 1239262-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239262-36-2
Multi CAS
No
Molecular Formula
C16H16ClF2NO
Molecular Weight
311.750000
Exact Mass
311.088848
SMILES
C1[C@H]([C@@H]1N)C2=C(C(=CC(=C2)F)F)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C16H15F2NO.ClH/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10;/h1-7,12,15H,8-9,19H2;1H/t12-,15+;/m0./s1
InChIKey
CTSUZAFTJVLOIX-SBKWZQTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.71
TPSA
35.25

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3.78
Consensus LogP
3.63
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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