pentane-1,5-diamine

• ChemBase ID: 3495
• Molecular Formular: C5H14N2
• Molecular Mass: 102.17806
• Monoisotopic Mass: 102.11569846
• SMILES: NCCCCCN
• Canonical SMILES: NCCCCCN
• InChI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
• InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,5-diamine; ethyl 2-(hydroxymethyl)prop-2-enoate
• IUPAC Traditional name: pentane-1,5-diamine; cadaverine; ethyl 2-(hydroxymethyl)prop-2-enoate
• Synonyms: Pentane-1,5-Diamine; 1,5-Diaminopentane; 1,5-Diaminopentane;1,5-Pentanediamine; Pentamethylenediamine; CADAVERINE; 1,5-Pentanediamine; Cadavarine; 1,5-Diaminopentane; Ethyl 2-(hydroxymethyl)acrylate; 1,5-Pentanediamine; Cadaverine; 1,5-二氨基戊烷; 1,5-二氨基戊烷; 1,5-戊二胺; 五亚甲基二胺; 尸胺

Database IDs

• CAS Number: 462-94-2; 10029-04-6
• EC Number: 207-329-0
• MDL Number: MFCD00008239
• Beilstein Number: 1697256
• Merck Index: 141609
• PubChem SID: 24893671; 46508984; 24860027; 160966934
• PubChem CID: 273
• CHEBI ID: 18127
• CHEMBL: 119296
• Chemspider ID: 13866593
• DrugBank ID: DB03854
• Gmelin ID: 2310
• KEGG ID: C01672
• MeSH Name: Cadaverine
• Unique Ingredient Identifier: L90BEN6OLL
• Wikipedia Title: Cadaverine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.4485226
• LogD (pH = 7.4): -5.6088495
• Log P: -0.4005516
• Molar Refractivity: 31.9796 cm^3
• Polarizability: 13.012255 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -0.06
• Solubility (Water): 8.91e+01 g/l

PROPERTIES

Physical Property

• Apperance: colorless to light yellow liquid; Colourless liquid
• Melting Point: 14-16 °C(lit.); 9°C; 9°C
• Boiling Point: 178-180 °C(lit.); 178-180°C; 178-180°C; 179.05°C (452.2K)
• Flash Point: 143.6 °F; 62 °C; 62.7°C
• Density: 0.869 g/mL at 20 °C; 0.873; 0.873 g/ml; 0.873 g/mL; 0.873 g/mL at 25 °C(lit.)
• Refractive Index: 1.458; 1.4585; n20/D 1.458; n20/D 1.458(lit.)
• Partition Coefficient: -0.123
• Hydrophobicity(logP): -0.435

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive & Hygroscopic; Corrosive/Store under Argon
• RTECS: SA0200000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34; R34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64; S26, S36/37/39, S45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 否
• GHS Pictograms: GHS corrosion; GHS05
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 314; H314; H314-H318-H227
• GHS Precautionary statements: 280, 305+351+338, 310; P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3

Product Information

• Purity: ~99%; ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: NH2(CH2)5NH2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02101181

Free Base
Purity: ~99%
This is a colorless to pale yellow liquid which may darken with storage.
1 ml = approx. 0.87 g

DrugBank - DB03854

• Drug Groups: experimental
• Description: A foul-smelling diamine formed by bacterial decarboxylation of lysine. [PubChem]

Sigma Aldrich - D22606

Packaging
5, 25 g in glass bottle