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Home> Encyclopedia > Hot Product Listed 1   > 1-(2-hydroxypropyl-phenyl-amino)propan-2-ol
914452-04-3 structure

1-(2-hydroxypropyl-phenyl-amino)propan-2-ol

Iupac Name:2-amino-1,2-dihydropurin-6-one
CAS No.:914452-04-3
EINECS(EC#): 280-443-6
Molecular Weight:151.129
Molecular Formula:C7H14NO5P (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1,5H,6H2,(H,10,11)
InChkey
FIIQMAARUYCXHC-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=NC(NC(=O)C2=N1)N
Properties
Density
0.972?g/mL?at 20?°C(lit.)
Flash Point
86.2 °C
Safety and Handling
Specification

The N,N-Bis(2-hydroxypropyl)aniline, with the CAS registry number 3077-13-2 and EINECS registry number 221-360-7, has the systematic name of 1,1'-(phenylimino)dipropan-2-ol and IUPAC name of 1-[N-(2-hydroxypropyl)anilino]propan-2-ol. The molecular formula of the chemical is C12H19NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 8.2; (7)ACD/KOC (pH 5.5): 147.08; (8)ACD/KOC (pH 7.4): 156.91; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 62.08 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 24.61×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 63.73 kJ/mol; (21)Boiling Point: 358.5 °C at 760 mmHg; (22)Vapour Pressure: 9.19E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(C)CN(c1ccccc1)CC(O)C
(2)InChI: InChI=1/C12H19NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3
(3)InChIKey: FKOMNQCOHKHUCP-UHFFFAOYAW

Computational chemical data
  • Molecular Weight:151.129g/mol
  • Molecular Formula:C7H14NO5P
  • Compound Is Canonicalized:True
  • Exact Mass:151.049
  • Monoisotopic Mass:151.049
  • Complexity:302
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:92.2A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjoAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAQAAAACAgBgAQBAALAAAAo AQMxNAAAAAEAAAAAAIEoAACAAAgAQAAEAAAAAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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