Berotralstat Impurity 3

CAT: 1596-AR-B06943-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06943-02Size:25 Units

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

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CAS Number

1809015-77-7

Molecular Formula

C14H11FN2O

Molecular Weight

242.25

API Name

Berotralstat

Chemical Information

3-[(3-Amino-4-fluorophenyl)hydroxymethyl]benzonitrile

CAS Number	1809015-77-7
PubChem CID	118355847
IUPAC Name	3-[(3-amino-4-fluorophenyl)-hydroxymethyl]benzonitrile
Molecular Formula	C14H11FN2O
Molecular Weight	242.25
XLogP	1.9
Topological Polar Surface Area	70
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	327

SMILES

C1=CC(=CC(=C1)C(C2=CC(=C(C=C2)F)N)O)C#N

InChI

InChI=1S/C14H11FN2O/c15-12-5-4-11(7-13(12)17)14(18)10-3-1-2-9(6-10)8-16/h1-7,14,18H,17H2

InChIKey

CANRWVKEQREKLZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1809015-77-7

CID: 118355847

Formula: C14H11FN2O

MW: 242.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.25
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	242.08554114
Monoisotopic Mass	242.08554114
Topological Polar Surface Area	70 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	327
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

Catalog	Name
AR-B06944-01	Berotralstat Impurity 4
AR-B06945-01	Berotralstat Impurity 5
AR-B06942-01	Berotralstat Impurity 2
AR-B06941-01	Berotralstat Impurity 1
AR-B08223-01	N-Nitroso Berotralstat Impurity 2
AR-B06940-01	Berotralstat
AR-B06950-01	(S) -Berotralstat
AR-B06947-01	Berotralstat-d4
AR-B06949-01	Rac-Berotralstat
AR-B06948-01	N-Nitroso Berotralstat

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