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CAS 1346604-28-1 3-AMino-4-(propylaMino)-3-cyclobutene-1,2-dione-d7 molecular structure lightbox
CAS RN: 1346604-28-1

3-AMino-4-(propylaMino)-3-cyclobutene-1,2-dione-d7

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1346604-28-1
  • Purity/Analytical Methods: >99.0%
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1346604-28-1 / 3-amino-4-(1,1,2,2,3,3,3-heptadeuteriopropylamino)cyclobut-3-ene-1,2-dione

Standard CAS: 1346604-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346604-28-1
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
161.210000
Exact Mass
161.118165
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])NC1=C(C(=O)C1=O)N
InChI
InChI=1S/C7H10N2O2/c1-2-3-9-5-4(8)6(10)7(5)11/h9H,2-3,8H2,1H3/i1D3,2D2,3D2
InChIKey
BNXSOTNBHPGHGZ-NCKGIQLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
4
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.55
TPSA
72.19

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.28
XLogP3
0.2
Consensus LogP
-0.13
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very 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)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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