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CAS 745783-83-9 Benzene, 1-[(1S)-1-isocyanatoethyl]-4-methoxy- (9CI) molecular structure lightbox
CAS RN: 745783-83-9

Benzene, 1-[(1S)-1-isocyanatoethyl]-4-methoxy- (9CI)

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Batchno.20260528 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS745783-83-9
  • Purity/Analytical Methods: >99.0%
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745783-83-9 / 1-[(1S)-1-isocyanatoethyl]-4-methoxybenzene

Standard CAS: 745783-83-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
745783-83-9
Multi CAS
Yes
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
InChI
InChI=1S/C10H11NO2/c1-8(11-7-12)9-3-5-10(13-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1
InChIKey
WTNKKJUXEYSETC-QMMMGPOBSA-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
49.53
TPSA
38.66

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
3
Consensus LogP
2.31
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.32

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

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