3-(quinazolin-4-ylamino)propane-1,2-diol 5423-63-2

Details:

【Name】
3-(quinazolin-4-ylamino)propane-1,2-diol
【Iupac name】
3-(quinazolin-4-ylamino)propane-1,2-diol
【CAS Registry number】
5423-63-2
【Synonyms】
NSC13220
3-(quinazolin-4-ylamino)propane-1,2-diol
5423-63-2
NSC-13220
AC1L5DEP
AC1Q4XWQ
AR-1E8018
3-(4-quinazolinylamino)-1,2-propanediol
NCI60_000709
【Molecular Formula】
C11H13N3O2 (Products with the same molecular formula)
【Molecular Weight】
219.2398
【Inchi】
InChI=1/C11H13N3O2/c15-6-8(16)5-12-11-9-3-1-2-4-10(9)13-7-14-11/h1-4,7-8,15-16H,5-6H2,(H,12,13,14)
【Canonical SMILES】
C1=CC=C2C(=C1)C(=NC=N2)NCC(CO)O
【MOL File】
5423-63-2.mol
Chemical and Physical Properties
【Density】
1.388g/cm3
【Boiling Point】
510.3°C at 760 mmHg
【Refractive Index】
1.717
【Flash Point】
262.4°C
【Computed Properties】
Molecular Weight:219.23982 [g/mol]
Molecular Formula:C11H13N3O2
XLogP3:1.7
H-Bond Donor:3
H-Bond Acceptor:2
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:219.100777
MonoIsotopic Mass:219.100777
Topological Polar Surface Area:78.3
Heavy Atom Count:16
Formal Charge:0
Complexity:215
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
Feature 3D Acceptor Count:2
Feature 3D Donor Count:3
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:36