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CAS 123707-27-7 Urea, methoxytrimethyl- (9CI) molecular structure lightbox
CAS RN: 123707-27-7

Urea, methoxytrimethyl- (9CI)

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  • Product code: starshine_CAS123707-27-7
  • Purity/Analytical Methods: >99.0%
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123707-27-7 / 1-methoxy-1,3,3-trimethylurea

Standard CAS: 123707-27-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123707-27-7
Multi CAS
No
Molecular Formula
C5H12N2O2
Molecular Weight
132.160000
Exact Mass
132.089878
SMILES
CN(C)C(=O)N(C)OC
InChI
InChI=1S/C5H12N2O2/c1-6(2)5(8)7(3)9-4/h1-4H3
InChIKey
VTLOQWKTMLAQKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
33.85
TPSA
32.78

LogP / Solubility

WLOGP
0.16
MLOGP
0.13
XLogP3
-0.2
Consensus LogP
0.03
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-3.41

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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