[email protected]
CAS 749261-39-0 Benzene, 1-[(1R)-1-isothiocyanatoethyl]-3-methoxy- (9CI) molecular structure lightbox
CAS RN: 749261-39-0

Benzene, 1-[(1R)-1-isothiocyanatoethyl]-3-methoxy- (9CI)

Product Availability

Choose a grade to view its available package options.

4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 1g Out of stock Inquiry
Batchno.20250604 250mg Out of stock Inquiry
Batchno.20250706 50mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS749261-39-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

749261-39-0 / 1-[(1R)-1-isothiocyanatoethyl]-3-methoxybenzene

Standard CAS: 749261-39-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
749261-39-0
Multi CAS
Yes
Molecular Formula
C10H11NOS
Molecular Weight
193.270000
Exact Mass
193.056135
InChI
InChI=1S/C10H11NOS/c1-8(11-7-13)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3/t8-/m1/s1
InChIKey
VLULNKVRCHBYJM-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.44
TPSA
21.59

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
3.6
Consensus LogP
2.99
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-1.87

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
2

Customers Also Viewed

Get In Touch

Contact Us