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CAS 18559-94-9 Salbutamol molecular structure lightbox
CAS RN: 18559-94-9

Salbutamol

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18559-94-9 / 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

Standard CAS: 18559-94-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18559-94-9
Multi CAS
No
Molecular Formula
C13H21NO3
Molecular Weight
239.310000
Exact Mass
239.152144
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
InChI
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChIKey
NDAUXUAQIAJITI-UHFFFAOYSA-N

Physical Properties

Melting Point
147-149 151 °C (Lunts); 157-158 °C (Collins) 157 - 158 °C
Physical Description
Solid
Appearance
White to off-white crystalline solid Crystalline powder from ethanol-ethyl acetate or ethyl acetate-cyclohexane
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
66.75
TPSA
72.72

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.3
Consensus LogP
0.92
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (11.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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