Erlotinib impurity A - ≥95% , CAS No.183321-85-9

CAS: 183321-85-9 Cat. No.: E1329653 분자식: C21H20ClN3O3 PubChem CID: 16045728

등급 & 순도 ≥95%

Storage

Room temperature

Shipped In

Normal

사양

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCCl

IUPAC Name

7-(2-chloroethoxy)-N-(3-ethynylphenyl)-6-(2-methoxyethoxy)quinazolin-4-amine

InChIKey

BIHHIONDWPZXJC-UHFFFAOYSA-N

INCHI

1S/C21H20ClN3O3/c1-3-15-5-4-6-16(11-15)25-21-17-12-19(28-10-9-26-2)20(27-8-7-22)13-18(17)23-14-24-21/h1,4-6,11-14H,7-10H2,2H3,(H,23,24,25)

이성체 SMILES

COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCCl

PubChem CID

16045728

화학 및 물리적 특성

• 분자량: 397.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 397.119 Da
• Monoisotopic Mass: 397.119 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1