[email protected]
CAS 1008520-76-0 Intermediate molecular structure lightbox
CAS RN: 1008520-76-0

Intermediate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-001586
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1008520-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1008520-76-0 / 4-bromo-2-[(4-hydroxycyclohexyl)amino]benzonitrile

4-Bromo-2-[(trans-4-hydroxycyclohexyl)amino]benzonitrile | MFCD28405966 | 4-Bromo-2-(4-hydroxy-cyclohexylamino)-benzonitrile

Standard CAS: 1008520-76-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1008520-76-0
Multi CAS
Yes
Molecular Formula
C13H15BrN2O
Molecular Weight
295.170000
Exact Mass
294.036780
SMILES
C1CC(CCC1NC2=C(C=CC(=C2)Br)C#N)O
InChI
InChI=1S/C13H15BrN2O/c14-10-2-1-9(8-15)13(7-10)16-11-3-5-12(17)6-4-11/h1-2,7,11-12,16-17H,3-6H2
InChIKey
HQXDNHAPIBIGKT-UHFFFAOYSA-N
Synonyms
4-Bromo-2-[(trans-4-hydroxycyclohexyl)amino]benzonitrile MFCD28405966 4-Bromo-2-(4-hydroxy-cyclohexylamino)-benzonitrile 4-Bromo-2-{[trans-4-hydroxycyclohexyl]aminobenzonitrile 4-bromo-2-{[trans-4-hydroxycyclohexyl]amino}benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.74
TPSA
56.05

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.5
Consensus LogP
3.07
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us