3-AMINO-3-(6-QUINOLYL)PROPAN-1-OL

Iupac Name：3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,
2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-
ethyl-3-methyl-5-oxo-1,
2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

CAS No.: 14684-37-8

Molecular Weight：592.72566

Modify Date.: 2022-03-25 21:39

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1. Names and Identifiers

1.1 Name: 3-AMINO-3-(6-QUINOLYL)PROPAN-1-OL
1.2 Synonyms: 3-Amino-3-(quinolin-6-yl)propan-1-ol 6-Quinolinepropanol, γ-amino-

1.3 CAS No.: 14684-37-8

1.4 CID: 26818

1.5 Molecular Formula: C₁₀H₁₂BrNO (isomer)

1.6 Inchi: InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

1.7 InChkey: OBHRVMZSZIDDEK-UHFFFAOYSA-N

1.8 Canonical Smiles: CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C

1.9 Isomers Smiles: CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C

2. Properties

3.1 Density: 1.083±0.06 g/cm3(Predicted)

3.1 Refractive index: 1.592

3.1 Vapour pressure: 2.29E-32mmHg at 25°C

3.1 Precise Quality: 592.32600

3.1 PSA: 171.36000

3.1 logP: 4.67140

3. Computational chemical data

Molecular Weight: 592.72566g/mol
Molecular Formula: C_₁₀H_₁₂BrNO
Compound Is Canonicalized: True
XLogP3-AA: 2.7
Exact Mass: 592.32608514
Monoisotopic Mass: 592.32608514
Complexity: 1160
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 6
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 164
Heavy Atom Count: 43
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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