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Afatinib Impurity B

CAT: 1596-AR-A01480-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01480-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
314771-76-1
Synonyms
(S) -N4- (3-chloro-4-fluorophenyl) -7- ((tetrahydrofuran-3-yl) oxy) quinazoline-4,6-diamine; Afatinib Diamine Impurity ; N4- (3-Chloro-4-fluorophenyl) -7-[[ (3S) -tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine
Molecular Formula
C18H16ClFN4O2
Molecular Weight
374.81
API Name
Afatinib

Chemical Information

N4-(3-Chloro-4-fluorophenyl)-7-(((3S)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine
CAS Number314771-76-1
PubChem CID15606392
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.8
XLogP3.5
Topological Polar Surface Area82.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity476
SMILES
C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N
InChI
InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1
InChIKey
BIQABKFYKJRXII-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of N4-(3-Chloro-4-fluorophenyl)-7-(((3S)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine
CAS: 314771-76-1
CID: 15606392
Formula: C18H16ClFN4O2
MW: 374.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.8
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass374.0945816
Monoisotopic Mass374.0945816
Topological Polar Surface Area82.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-A062088-01Afatinib Impurity 88 (Afatinib Dimer)
HY-Z4740-01Afatinib impurity 90
HY-133780-01Afatinib impurity 11
RM-A062081-01Afatinib Impurity 81
RM-A062078-01Afatinib Impurity 78
RM-A062077-01Afatinib Impurity 77
RM-A062076-01Afatinib Impurity 76
RM-A062004-01Afatinib Impurity D
RM-A062009-01Afatinib Impurity I

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