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CAS 173903-15-6 Methyl N-carbonochloridoyl-N-[4-(trifluoromethoxy)phenyl]carbamate molecular structure lightbox
CAS RN: 173903-15-6

Methyl N-carbonochloridoyl-N-[4-(trifluoromethoxy)phenyl]carbamate

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Batchno.20260628 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS173903-15-6
  • Purity/Analytical Methods: >99.0%
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173903-15-6 / methyl N-carbonochloridoyl-N-[4-(trifluoromethoxy)phenyl]carbamate

Standard CAS: 173903-15-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
173903-15-6
Multi CAS
No
Molecular Formula
C10H7ClF3NO4
Molecular Weight
297.610000
Exact Mass
297.001570
SMILES
COC(=O)N(C1=CC=C(C=C1)OC(F)(F)F)C(=O)Cl
InChI
InChI=1S/C10H7ClF3NO4/c1-18-9(17)15(8(11)16)6-2-4-7(5-3-6)19-10(12,13)14/h2-5H,1H3
InChIKey
XMTCQQIMRUZNCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.26
TPSA
55.84

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
3.7
Consensus LogP
3.44
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.04

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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