dimethyl[3-(piperazin-1-yl)propyl]amine

• ChemBase ID: 91289
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCCN(C)C)CCNCC1
• Canonical SMILES: CN(CCCN1CCNCC1)C
• InChI: InChI=1S/C9H21N3/c1-11(2)6-3-7-12-8-4-10-5-9-12/h10H,3-9H2,1-2H3
• InChIKey: YJRGRZJKGMBHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(piperazin-1-yl)propyl]amine
• IUPAC Traditional name: dimethyl[3-(piperazin-1-yl)propyl]amine
• Synonyms: 1-(3-Dimethylaminopropyl)piperazine 97%; N,N-Dimethyl-3-(1-piperazinyl)propylamine; N,N-Dimethyl-1-piperazinepropylamine; 1-(3-Dimethylaminopropyl)piperazine; N,N-Dimethyl-1-piperazinepropanamine; N,N-Dimethyl-3-piperazinopropylamine; 1-[3-(Dimethylamino)propyl]piperazine; N,N-dimethyl-3-(piperazin-1-yl)propan-1-amine; 1-(3-二甲胺基丙基)哌嗪; N,N-二甲基-1-哌丙胺; N,N-二甲基-3-哌嗪基丙胺; 1-[3-(二甲氨基)丙基]哌嗪

Database IDs

• CAS Number: 877-96-3
• MDL Number: MFCD00082601
• Beilstein Number: 506940
• PubChem SID: 24890039; 162077993
• PubChem CID: 2736234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.7951684
• LogD (pH = 7.4): -4.3452244
• Log P: -0.26715463
• Molar Refractivity: 53.628 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C
• Refractive Index: n20/D 1.478

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: 26; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 99%
• Empirical Formula (Hill Notation): C9H21N3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 94663

Packaging
1, 5 g in glass bottle