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CAS 1638744-06-5 Linagliptin Impurity K molecular structure lightbox
CAS RN: 1638744-06-5

Linagliptin Impurity K

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250720 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1638744-06-5
  • Purity/Analytical Methods: >99.0%
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1638744-06-5 / 8-[(3R)-3-aminopiperidin-1-yl]-7-[(Z)-3-bromobut-2-enyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

Standard CAS: 1638744-06-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1638744-06-5
Multi CAS
No
Molecular Formula
C25H29BrN8O2
Molecular Weight
553.500000
Exact Mass
552.159680
SMILES
CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4C/C=C(/C)\Br)N5CCC[C@H](C5)N)N(C3=O)C
InChI
InChI=1S/C25H29BrN8O2/c1-15(26)10-12-33-21-22(30-24(33)32-11-6-7-17(27)13-32)31(3)25(36)34(23(21)35)14-20-28-16(2)18-8-4-5-9-19(18)29-20/h4-5,8-10,17H,6-7,11-14,27H2,1-3H3/b15-10-/t17-/m1/s1
InChIKey
KOVUTSTYXMWMHQ-XBNGYDHASA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
19
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
1
Molar refractivity
144.72
TPSA
116.86

LogP / Solubility

WLOGP
2.42
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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