N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphoric acid)

• ChemBase ID: 104548
• Molecular Formular: C15H27N3O9P2
• Molecular Mass: 455.337102
• Monoisotopic Mass: 455.12225272
• SMILES: COc1cc2cccnc2c(NC(C)CCCN)c1.OP(=O)(O)O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.NCCCC(Nc1cc(OC)cc2c1nccc2)C
• InChI: InChI=1S/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)
• InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphoric acid); N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; bis(phosphoric acid)
• IUPAC Traditional name: N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphoric acid); bis(phosphoric acid); primaquine
• Synonyms: 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate salt; Primaquine diphosphate salt; Primaquine bisphosphate; Primaquine Diphosphate; N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine bis(phosphate); 8-[4-Amino-1-methylbutylamino]-6-methoxyquinoline; PRIMAQUINE DIPHOSPHATE SALT; N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; bis(phosphoric acid); 8-(4-氨基-1-甲基丁氨基)-6-甲氧基喹啉 二磷酸盐; 伯氨喹 二磷酸盐; 磷酸伯安喹

Database IDs

• CAS Number: 63-45-6
• EC Number: 200-560-8
• MDL Number: MFCD00013166
• Beilstein Number: 3812133
• PubChem SID: 24849867; 162091597
• PubChem CID: 6135

CALCULATED PROPERTIES

• Acid pKa: 17.10915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3967301
• LogD (pH = 7.4): -0.96040577
• Log P: 1.642921
• Molar Refractivity: 78.5149 cm^3
• Polarizability: 31.37844 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-206 °C (dec.)(lit.); 205-206°C (Decomposes)
• Hydrophobicity(logP): 2.598

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VA9660000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 25; R:25
• Safety Statements: 45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95%; 98%
• Salt Data: 2 H3PO4; Phosphate
• Empirical Formula (Hill Notation): C15H21N3O · 2H3PO4

DETAILS

MP Biomedicals - 02156366

Diphosphate Salt
Orange Crystals.

Sigma Aldrich - 160393

Packaging
1, 10 g in glass bottle