Esprolol

CAT: 0127-BUP07995-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07995-06Size:200 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

396654-09-4

Synonyms

ACC-9369 free base

Purity

=70%

Smiles

O(C[C@H](CNC(C)C)O)C1=C(CCC(OCC)=O)C=CC=C1

Chemical Information

Acc-9369, (S)-

structure in first source

CAS Number	396654-09-4
PubChem CID	9950099
IUPAC Name	ethyl 3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Molecular Formula	C17H27NO4
Molecular Weight	309.4
XLogP	2.5
Topological Polar Surface Area	67.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	22
Formal Charge	0
Complexity	309

SMILES

CCOC(=O)CCC1=CC=CC=C1OC[C@H](CNC(C)C)O

InChI

InChI=1S/C17H27NO4/c1-4-21-17(20)10-9-14-7-5-6-8-16(14)22-12-15(19)11-18-13(2)3/h5-8,13,15,18-19H,4,9-12H2,1-3H3/t15-/m0/s1

InChIKey

DMLSVZSUDBKLED-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 396654-09-4

CID: 9950099

Formula: C17H27NO4

MW: 309.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.4
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	309.19400834
Monoisotopic Mass	309.19400834
Topological Polar Surface Area	67.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes