butane-1,4-diamine

• ChemBase ID: 1684
• Molecular Formular: C4H12N2
• Molecular Mass: 88.15148
• Monoisotopic Mass: 88.10004839
• SMILES: NCCCCN
• Canonical SMILES: NCCCCN
• InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
• InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,4-diamine
• IUPAC Traditional name: putrescine
• Synonyms: butane-1,4-diamine; Putrescine; 1,4-Butanediamine dihydrochloride, 1,4-Diaminobutane dihydrochloride, Tetramethylenediamine dihydrochloride; PUTRESCINE DIHYDROCHLORIDE; 1,4-Diaminobutane; 1,4-Butanediamine; Putrescine; Tetramethylenediamine; 1,4-Diaminobutane; 1,4-丁二胺; 四亚甲基二胺; 腐胺; 1,4-二氨基丁烷

Database IDs

• CAS Number: 333-93-7; 110-60-1
• EC Number: 203-782-3; 206-375-9
• MDL Number: MFCD00008235
• Beilstein Number: 605282
• Merck Index: 147947
• PubChem SID: 46506728; 24893255; 24859702; 160965141; 24859703
• PubChem CID: 1045
• CHEBI ID: 17148
• CHEMBL: 46257
• Chemspider ID: 13837702
• DrugBank ID: DB01917
• Gmelin ID: 1715
• IUPHAR ligand ID: 2388
• KEGG ID: C02896
• MeSH Name: Putrescine
• Wikipedia Title: Putrescine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.8927712
• LogD (pH = 7.4): -6.0462546
• Log P: -0.84512025
• Molar Refractivity: 27.3786 cm^3
• Polarizability: 11.1656475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.98
• LOG S: 0.43
• Solubility (Water): 2.36e+02 g/l

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Apperance: Colourless crystals
• Melting Point: 25-28 °C; 25-28 °C(lit.); 25-28°C; 27.5°C; 280°C (dec.)
• Boiling Point: 158.55°C (431.7K); 158-160 °C; 158-160 °C(lit.); 158-160°C
• Flash Point: 123.8 °F; 51 °C; 51 °C; 63°C(145°F)
• Density: 0.877; 0.877 g/mL; 0.877 g/mL at 25 °C; 0.877 g/mL at 25 °C(lit.)
• Refractive Index: 1.4569; 1.457; n20/D 1.457; n20/D 1.457(lit.)
• Partition Coefficient: -0.466
• Hydrophobicity(logP): -0.70 [SANGSTER (1994)]
• Odor: srtong, piperidine-like

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Desiccate, Protect from light
• Storage Warning: Air Sensitive & Hygroscopic
• RTECS: EJ6800000; EJ7280000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 2810; 2928; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II; III
• Australian Hazchem: 2X
• Risk Statements: 11-21/22-23-34; 21/22-23-34; R:22-27-34; R11, R21/22 R23, R34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64; S16, S26, S36/37/39, S45
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS corrosion; GHS flame; GHS skull and crossbones; GHS02; GHS05; GHS06
• GHS Signal Word: DANGER; Danger
• LD50: 1.576 g kg^-1 (dermal, rabbit); 463 mg kg^-1 (oral, rat)
• Explode Limits: 0.98–9.08%; 9.08 %
• GHS Hazard statements: 228, 302, 312, 314, 331; H228-H302 + H312-H314-H331; H331-H302-H312-H314-H318
• GHS Precautionary statements: 210, 261, 280, 305+351+338, 310; P210-P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 2

Pharmacology Properties

• Gene Information: rat ... Odc1(24609)

Product Information

• Purity: ~98%; ≥98.0% (GC); ≥99.0% (GC); 98+%; 99%
• Grade: puriss.; purum
• Impurities: ≤0.5% water
• Linear Formula: NH2(CH2)4NH2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02100450

Dihydrochloride
Crystalline
Purity: ~98%

MP Biomedicals - 02100441

Free Base
Purity: ~98%

DrugBank - DB01917

• Drug Groups: experimental
• Description: A toxic diamine formed by putrefaction from the decarboxylation of arginine and ornithine. [PubChem]
• External Links: Wikipedia

Sigma Aldrich - D13208

Application
GABA precursor in many biological systems1 and synthon for amido-ureas.2
Packaging
25, 100, 500 g in glass bottle