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CAS 115022-96-3 ButanaMide, 4-aMino-N-phenyl-, Monohydrochloride molecular structure lightbox
CAS RN: 115022-96-3

ButanaMide, 4-aMino-N-phenyl-, Monohydrochloride

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Batchno.20250926 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS115022-96-3
  • Purity/Analytical Methods: >99.0%
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115022-96-3 / 4-amino-N-phenylbutanamide;hydrochloride

4-amino-N-phenylbutanamide hydrochloride | ButanaMide, 4-aMino-N-phenyl-, Monohydrochloride | 4-amino-N-phenylbutanamide;hydrochloride

Standard CAS: 115022-96-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115022-96-3
Multi CAS
No
Molecular Formula
C10H15ClN2O
Molecular Weight
214.690000
Exact Mass
214.087291
SMILES
C1=CC=C(C=C1)NC(=O)CCCN.Cl
InChI
InChI=1S/C10H14N2O.ClH/c11-8-4-7-10(13)12-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,11H2,(H,12,13);1H
InChIKey
RGGWTOMHEWGGLM-UHFFFAOYSA-N
Synonyms
4-amino-N-phenylbutanamide hydrochloride ButanaMide, 4-aMino-N-phenyl-, Monohydrochloride 4-amino-N-phenylbutanamide;hydrochloride MFCD16622166 QEA02296

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.61
TPSA
55.12

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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