3-phenylpropan-1-amine

• ChemBase ID: 3996
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: NCCCc1ccccc1
• Canonical SMILES: NCCCc1ccccc1
• InChI: InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
• InChIKey: LYUQWQRTDLVQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropan-1-amine
• IUPAC Traditional name: 3-phenyl propylamine
• Synonyms: 3-Phenylpropylamine; 3-Phenylpropylamine 98%; 3-Phenylpropylamine; 3-Phenylpropan-1-amine; γ-Aminopropylbenzene; 3-Phenylpropylamine; 3-Phenyl-1-propylamine; γ-PHENYLPROPYLAMINE; 1-Amino-3-phenylpropane; 3-苯基丙胺; γ-氨丙基苯; 3-苯基丙胺; 3-苯基-1-丙胺; 3-苯基丙基胺

Database IDs

• CAS Number: 2038-57-5
• EC Number: 218-012-1
• MDL Number: MFCD00008224
• Beilstein Number: 2205526
• PubChem SID: 24897875; 46506901; 160967431
• PubChem CID: 448752; 16259

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1877453
• LogD (pH = 7.4): -0.66528827
• Log P: 1.8322442
• Molar Refractivity: 43.8874 cm^3
• Polarizability: 17.365582 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.05
• LOG S: -4.04
• Solubility (Water): 1.58e-02 g/l

PROPERTIES

Physical Property

• Boiling Point: 119-122°C; 220-221°C; 221 °C(lit.)
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 0.949; 0.951 g/mL at 25 °C(lit.)
• Refractive Index: 1.5250; n20/D 1.524(lit.); n20/D 1.526
• Hydrophobicity(logP): 1.812

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UI4590000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 34-37; R:36/37/38
• Safety Statements: 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: 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

Pharmacology Properties

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

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: C6H5(CH2)3NH2

DETAILS

MP Biomedicals - 05217652

MP Biomedicals Rare Chemical collection

DrugBank - DB04410

Drug information: experimental

Sigma Aldrich - P32406

Packaging
10, 25 g in glass bottle