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CAS 1197956-24-3 Benzenamine, 4-(dimethylphosphinyl)-2-methyl- molecular structure lightbox
CAS RN: 1197956-24-3

Benzenamine, 4-(dimethylphosphinyl)-2-methyl-

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  • Product code: starshine_CAS1197956-24-3
  • Purity/Analytical Methods: >99.0%
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1197956-24-3 / 4-dimethylphosphoryl-2-methylaniline

4-(Dimethylphosphoryl)-2-methylaniline | RefChem:516010 | 864-495-2

Standard CAS: 1197956-24-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1197956-24-3
Multi CAS
No
Molecular Formula
C9H14NOP
Molecular Weight
183.190000
Exact Mass
183.081301
SMILES
CC1=C(C=CC(=C1)P(=O)(C)C)N
InChI
InChI=1S/C9H14NOP/c1-7-6-8(12(2,3)11)4-5-9(7)10/h4-6H,10H2,1-3H3
InChIKey
JNBUHVMBJYXHDI-UHFFFAOYSA-N
Synonyms
4-(Dimethylphosphoryl)-2-methylaniline RefChem:516010 864-495-2 (4-Amino-3-methylphenyl)dimethylphosphine oxide 4-dimethylphosphoryl-2-methylaniline

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.68
TPSA
43.09

LogP / Solubility

WLOGP
1.83
MLOGP
1.6
XLogP3
0.3
Consensus LogP
1.24
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.54

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): 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
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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