CAS RN: 1016-19-9
3,4,5-TRIMETHOXYPHENYL ISOCYANATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1016-19-9
- Purity/Analytical Methods: >99.0%
1016-19-9 / 5-isocyanato-1,2,3-trimethoxybenzene
5-Isocyanato-1,2,3-trimethoxybenzene | DTXSID50333714 | RefChem:536450
Basic Information
CAS
1016-19-9
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
COC1=CC(=CC(=C1OC)OC)N=C=O
InChI
InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChIKey
MJJXWPHZDBIHIM-UHFFFAOYSA-N
Synonyms
5-Isocyanato-1,2,3-trimethoxybenzene
DTXSID50333714
RefChem:536450
DTXCID60284804
625-401-3
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
53.88
TPSA
57.12
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
2.6
Consensus LogP
1.92
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.8
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
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (91.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (95.6%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
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