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CAS 47142-51-8 Phenol, 4-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]- molecular structure lightbox
CAS RN: 47142-51-8

Phenol, 4-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS47142-51-8
  • Purity/Analytical Methods: >99.0%
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47142-51-8 / 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol

Standard CAS: 47142-51-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
47142-51-8
Multi CAS
Yes
Molecular Formula
C17H19N3O
Molecular Weight
281.350000
Exact Mass
281.152812
InChI
InChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)20(12-17-18-10-11-19-17)15-6-8-16(21)9-7-15/h2-9,21H,10-12H2,1H3,(H,18,19)
InChIKey
LBXLJKWLYGGOTD-UHFFFAOYSA-N

Physical Properties

Melting Point
175 °C Bitter crystals; MP: 239-240 °C. One gram dissolves in 50 mL water, in 70 mL alcohol. Very slightly soluble in chloroform. Practically insoluble in acetone, ethyl acetate. pH of 1% aqueous solution 4.5 to 5.5. Aqueous solutions cannot be stored. /Phentolamin hydrochloride/ 174.5 °C
Physical Description
Solid
Appearance
Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.6
TPSA
47.86

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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