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CAS 101-91-7 N-BUTYRYL-P-AMINOPHENOL molecular structure lightbox
CAS RN: 101-91-7

N-BUTYRYL-P-AMINOPHENOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260331 5g / 10g / 25g / 100g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS101-91-7
  • Purity/Analytical Methods: >99.0%
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101-91-7 / N-(4-hydroxyphenyl)butanamide

4'-Hydroxybutyranilide | N-(4-Hydroxyphenyl)butanamide | N-Butyryl-p-aminophenol

Standard CAS: 101-91-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101-91-7
Multi CAS
Yes
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CCCC(=O)NC1=CC=C(C=C1)O
InChI
InChI=1S/C10H13NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3,(H,11,13)
InChIKey
KESXDDATSRRGAH-UHFFFAOYSA-N
Synonyms
4'-Hydroxybutyranilide N-(4-Hydroxyphenyl)butanamide N-Butyryl-p-aminophenol 4-Butyramidophenol Butanamide, N-(4-hydroxyphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.64
TPSA
49.33

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.7
Consensus LogP
1.9
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.3

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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