4-phenylbutan-1-amine

• ChemBase ID: 3915
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: NCCCCc1ccccc1
• Canonical SMILES: NCCCCc1ccccc1
• InChI: InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
• InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutan-1-amine
• IUPAC Traditional name: 4-phenylbutylamine
• Synonyms: 4-Phenylbutylamine; 4-Phenylbutylamine; 4-Phenylbutylamine 98%; 1-Amino-4-phenylbutane; 4-Phenyl-1-butylamine; 4-phenylbutan-1-amine; 4-苯基丁胺

Database IDs

• CAS Number: 13214-66-9
• EC Number: 236-186-7
• MDL Number: MFCD00008231
• Beilstein Number: 2080045
• PubChem SID: 24848723; 160967350; 46507483
• PubChem CID: 83242

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.74716836
• LogD (pH = 7.4): -0.32718626
• Log P: 2.2768128
• Molar Refractivity: 48.4884 cm^3
• Polarizability: 19.212584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -2.54
• Solubility (Water): 4.32e-01 g/l

PROPERTIES

Physical Property

• Boiling Point: 115-116°C; 123-124 °C/17 mmHg(lit.); 123-124°C/17mm
• Flash Point: 101°C(213°F); 102 °C; 215.6 °F
• Density: 0.94 g/ml; 0.940; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: 1.5190; n20/D 1.519(lit.)
• Hydrophobicity(logP): 2.341

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... AOC3(8639)mouse ... Aoc3(11754)

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5(CH2)4NH2

DETAILS

MP Biomedicals - 02156166

1 ml = approx. 0.94 g

DrugBank - DB04311

Drug information: experimental

Sigma Aldrich - 145394

Packaging
5, 10 g in glass bottle