BI-167107

CAT: 0607-BA5109-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5109-5Size:5 mg

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

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CAS Number

1202235-68-4

Form

A solid

Molecular Formula

C21H26N2O4

Molecular Weight

370.44

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

BI167107

structure in first source

CAS Number	1202235-68-4
PubChem CID	45483813
IUPAC Name	5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
Molecular Formula	C21H26N2O4
Molecular Weight	370.4
XLogP	2.2
Topological Polar Surface Area	90.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	512

SMILES

CC1=CC=CC=C1CC(C)(C)NCC(C2=C3C(=C(C=C2)O)NC(=O)CO3)O

InChI

InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)

InChIKey

NWQXBEWHTDRJIP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1202235-68-4

CID: 45483813

Formula: C21H26N2O4

MW: 370.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	370.4
XLogP3	2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	370.18925731
Monoisotopic Mass	370.18925731
Topological Polar Surface Area	90.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	512
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes