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CAS 1255666-47-7 6-Benzyl-2,4-dichloro-8,8-difluoro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride molecular structure lightbox
CAS RN: 1255666-47-7

6-Benzyl-2,4-dichloro-8,8-difluoro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1255666-47-7
  • Purity/Analytical Methods: >99.0%
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1255666-47-7 / 6-benzyl-2,4-dichloro-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine

Standard CAS: 1255666-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255666-47-7
Multi CAS
No
Molecular Formula
C14H11Cl2F2N3
Molecular Weight
330.200000
Exact Mass
329.029809
SMILES
C1C2=C(C(CN1CC3=CC=CC=C3)(F)F)N=C(N=C2Cl)Cl
InChI
InChI=1S/C14H11Cl2F2N3/c15-12-10-7-21(6-9-4-2-1-3-5-9)8-14(17,18)11(10)19-13(16)20-12/h1-5H,6-8H2
InChIKey
IIFCHNCTXPIASW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.5
TPSA
29.02

LogP / Solubility

WLOGP
3.89
MLOGP
3.44
XLogP3
3.7
Consensus LogP
3.68
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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