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CAS 1631999-89-7 1,4-diamine-2,5-divinylbenzene molecular structure lightbox
CAS RN: 1631999-89-7

1,4-diamine-2,5-divinylbenzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250607 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1631999-89-7
  • Purity/Analytical Methods: >99.0%
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1631999-89-7 / 2,5-bis(ethenyl)benzene-1,4-diamine

Standard CAS: 1631999-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1631999-89-7
Multi CAS
No
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
SMILES
C=CC1=CC(=C(C=C1N)C=C)N
InChI
InChI=1S/C10H12N2/c1-3-7-5-10(12)8(4-2)6-9(7)11/h3-6H,1-2,11-12H2
InChIKey
ACXJHSWQLRWWMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.45
TPSA
52.04

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-2.18

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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