CAS 160709-02-4 D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxyMethyl)-1-(1H-1,2,4-triazol-1-yl)- molecular structure

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CAS RN: 160709-02-4

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxyMethyl)-1-(1H-1,2,4-triazol-1-yl)-

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1 package records0 with current stock1 grade group

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20250109	250mg / 1g / 5g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS160709-02-4
Purity/Analytical Methods: >99.0%

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160709-02-4 / [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol

Standard CAS: 160709-02-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

160709-02-4

Multi CAS

Molecular Formula

C14H15F2N3O2

Molecular Weight

295.280000

Exact Mass

295.113233

SMILES

C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)CO

InChI

InChI=1S/C14H15F2N3O2/c15-11-1-2-12(13(16)3-11)14(4-10(5-20)6-21-14)7-19-9-17-8-18-19/h1-3,8-10,20H,4-7H2/t10-,14+/m1/s1

InChIKey

YGEFLWFVJLRJDL-YGRLFVJLSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.43

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

69.2

TPSA

60.17

LogP / Solubility

WLOGP

1.48

MLOGP

1.31

XLogP3

Consensus LogP

1.26

Log S (ESOL)

-2.73

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.05

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.29

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.47

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

3.5

Safety & Transport

GHS Hazard Statements

Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxyMethyl)-1-(1H-1,2,4-triazol-1-yl)-

Product Availability

160709-02-4 / [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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