1-benzylpiperidin-4-amine

• ChemBase ID: 24588
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2ccccc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2
• InChIKey: YUBDLZGUSSWQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-4-amine
• IUPAC Traditional name: 1-benzylpiperidin-4-amine
• Synonyms: 4-Amino-1-benzylpiperidine 98%; 1-Benzyl-4-pyridinamine; 4-Amino-1-benzylpiperidine; 1-Benzylpiperidin-4-amine; 1-(Phenylmethyl)-4-piperidinamine; 4-Amino-1-benzylpiperidine; 4-氨基-1-苄基哌啶

Database IDs

• CAS Number: 1155-56-2; 50541-93-0
• EC Number: 256-620-9
• MDL Number: MFCD00006504
• Beilstein Number: 146038
• PubChem SID: 24846012; 160987895; 24851715
• PubChem CID: 415852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.46667
• LogD (pH = 7.4): -2.3850498
• Log P: 1.1258204
• Molar Refractivity: 59.9825 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 279-281°C; 279-281°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.930; 0.933; 0.933 g/mL at 25 °C(lit.)
• Refractive Index: 1.543; 1.5430; n20/D 1.543; n20/D 1.543(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C12H18N2

DETAILS

Sigma Aldrich - 195812

Packaging
5, 25, 100 g in glass bottle
Application
Reactant for synthesis of: Highly selective inhibitors of p38a mitogen-activated protein kinase1 Antiplasmodial compounds2 Dual activity cholinesterase and Aβ-aggregation inhibitors3 Muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonists4 Photostable near-infrared cyanine dyes5 99mTc-labeled piperidine analogues for targeting sigma receptors6

Sigma Aldrich - 07100

Application
Reactant for synthesis of: Highly selective inhibitors of p38a mitogen-activated protein kinase1 Antiplasmodial compounds2 Dual activity cholinesterase and Aβ-aggregation inhibitors3 Muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonists4 Photostable near-infrared cyanine dyes5 99mTc-labeled piperidine analogues for targeting sigma receptors6