N-(3-aminopropyl)cyclohexanamine

• ChemBase ID: 24371
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N(C1CCCCC1)CCCN
• Canonical SMILES: NCCCNC1CCCCC1
• InChI: InChI=1S/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2
• InChIKey: ITZPOSYADVYECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)cyclohexanamine
• IUPAC Traditional name: N-(3-aminopropyl)cyclohexanamine
• Synonyms: N-Cyclohexyl-1,3-diaminopropane; N-Cyclohexyl-1,3-propanediamine; N-(3-Aminopropyl)cyclohexylamine; N-Cyclohexyl-1,3-propanediamine; N1-Cyclohexyl-1,3-propanediamine; 3-Cyclohexylaminopropylamin; N-Cyclohexylpropylene 1,3-diamine; N-Cyclohexyltrimethylendiamin; N-(3-AMINOPROPYL) CYCLOHEXANAMINE; N-(3-AMINOPROPYL)CYCLOHEXYLAMINE; N1-Cyclohexylpropane-1,3-diamine; N-(3-氨丙基)环己胺; N-环己基-1,3-丙二胺

Database IDs

• CAS Number: 3312-60-5
• EC Number: 222-001-7
• MDL Number: MFCD00003838
• Beilstein Number: 741954
• PubChem SID: 160987678; 24892337
• PubChem CID: 18718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.056075
• LogD (pH = 7.4): -3.284863
• Log P: 0.869368
• Molar Refractivity: 48.5228 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17 to -15°C; -17--15 °C(lit.); -18°C
• Boiling Point: 120 - 123°C @ 20 mm Hg; 120-123 °C/20 mmHg(lit.); 236°C
• Flash Point: 101 °C; 111°C(232°F); 213.8 °F; 79 C open cup
• Density: 0.917 g/ml; 0.917 g/mL at 25 °C(lit.); 0.920
• Refractive Index: 1.4820; n20/D 1.482(lit.)

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2735; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 3X
• Risk Statements: 22-34-43; 34; R:22-34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45; S:26-27-28-36/37/39-46
• EU Classification: C7
• EU Hazard Identification Number: 8A
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302-H317
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: C6H11NH(CH2)3NH2

DETAILS

MP Biomedicals - 02159720

Free Acid
Inhibitor of spermine and spermidine synthases.

MP Biomedicals - 05214894

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C108057

Packaging
100 g in glass bottle

REFERENCES

• Chu, et al., Eur. J. Pharm. , 256 : 155, (1994).