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CAS 103598-22-7 1,4-dibromonaphthalene-2,3-diamine molecular structure lightbox
CAS RN: 103598-22-7

1,4-dibromonaphthalene-2,3-diamine

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250329 100mg In stock Shenzhen Inquiry
Batchno.20250508 1g In stock Shanghai Inquiry
Batchno.20250819 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS103598-22-7
  • Purity/Analytical Methods: >99.0%
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103598-22-7 / 1,4-dibromonaphthalene-2,3-diamine

1,4-Dibromonaphthalene-2,3-diamine | 2,3-Naphthalenediamine, 1,4-dibromo- | 1,4-Dibromo-2,3-naphthalenediamine

Standard CAS: 103598-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103598-22-7
Multi CAS
No
Molecular Formula
C10H8Br2N2
Molecular Weight
315.990000
Exact Mass
315.903370
SMILES
C1=CC=C2C(=C1)C(=C(C(=C2Br)N)N)Br
InChI
InChI=1S/C10H8Br2N2/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H,13-14H2
InChIKey
NRCXHDSPXUZKBE-UHFFFAOYSA-N
Synonyms
1,4-Dibromonaphthalene-2,3-diamine 2,3-Naphthalenediamine, 1,4-dibromo- 1,4-Dibromo-2,3-naphthalenediamine SCHEMBL7697113 YSZC1095

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.17
TPSA
52.04

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3.2
Consensus LogP
3.28
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

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