Berotralstat Impurity 2

CAT: 1596-AR-B06942-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06942-02Size:25 Units

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

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CAS Number

640287-99-6

Molecular Formula

C17H18F3N3O4

Molecular Weight

385.34

API Name

Berotralstat

Chemical Information

1-(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

CAS Number	640287-99-6
PubChem CID	11625179
IUPAC Name	1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
Molecular Formula	C17H18F3N3O4
Molecular Weight	385.34
XLogP	3.2
Topological Polar Surface Area	93.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	551

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C17H18F3N3O4/c1-16(2,3)27-15(26)21-9-10-5-4-6-11(7-10)23-12(14(24)25)8-13(22-23)17(18,19)20/h4-8H,9H2,1-3H3,(H,21,26)(H,24,25)

InChIKey

QDUCUBXLXCUHIP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 640287-99-6

CID: 11625179

Formula: C17H18F3N3O4

MW: 385.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.34
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	385.12494055
Monoisotopic Mass	385.12494055
Topological Polar Surface Area	93.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
JXC01050-01	Berotralstat
T70161-01	Berotralstat HCl
JH916642	Berotralstat Hydrochloride
TRC-B292691-50MG	Berotralstat-D₄
CS-O-41613	Berotralstat-D4
HY-109127R	Berotralstat (Standard)
HY-109127A-01	Berotralstat (dihydrochloride)
RM-B010100-01	Berotralstat (Bcx7353)
RM-B010101-01	N-Nitroso-Berotralstat
CS-O-49867	N-nitroso berotralstat