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CAS 57671-19-9 U-CAT SA 1 molecular structure lightbox
CAS RN: 57671-19-9

U-CAT SA 1

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260201 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: LINU904458
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57671-19-9 / 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phenol

Standard CAS: 57671-19-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
57671-19-9
Multi CAS
No
Molecular Formula
C15H22N2O
Molecular Weight
246.350000
Exact Mass
246.173213
InChI
InChI=1S/C9H16N2.C6H6O/c1-2-5-9-10-6-4-8-11(9)7-3-1;7-6-4-2-1-3-5-6/h1-8H2;1-5,7H
InChIKey
MFYNHXMPPRNECN-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.07
TPSA
35.83

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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