62572-93-4
C₁₃H₂₁NO₃·239.310 g/mol·CID 10354230
IUPAC: 1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Also known as: Bisoprolol EP Impurity A, AVH64C2ZNW, Bisoprolol fumarate impurity A, H-119/68, (2RS)-1-(4-Hydroxymethyl-phenoxy)-3-isopropylaminopropan-2-ol (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
239.310g/mol
Exact Mass
239.152144Da
Monoisotopic Mass
239.152144Da
XLogP
0.5
Polar Surface Area
61.7Ų
Complexity
191
Formal Charge
0
H-Bond Donors
3
H-Bond Acceptors
4
Rotatable Bonds
7
Heavy Atoms
17
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 239.3 g/mol
MW ≤ 500
✓ 0.5
LogP ≤ 5
✓ 3
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowed
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3
Isomers8 compounds with formula C₁₃H₂₁NO₃
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 2083 · 239.3 g/mol
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
CID 3762 · 239.3 g/mol
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 123600 · 239.3 g/mol
1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 71213 · 239.3 g/mol
(2S)-1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 3034006 · 239.3 g/mol
1-(4-ethoxy-2,5-dimethoxyphenyl)propan-2-amine
CID 542053 · 239.3 g/mol
2-(3,5-dimethoxy-4-propoxyphenyl)ethanamine
CID 15102790 · 239.3 g/mol
(E)-4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
CID 5826002 · 239.3 g/mol