(3S)-piperidin-3-amine dihydrochloride

• ChemBase ID: 68729
• Molecular Formular: C5H14Cl2N2
• Molecular Mass: 173.08406
• Monoisotopic Mass: 172.05340382
• SMILES: N1C[C@H](CCC1)N.Cl.Cl
• Canonical SMILES: N[C@H]1CCCNC1.Cl.Cl
• InChI: InChI=1S/C5H12N2.2ClH/c6-5-2-1-3-7-4-5;;/h5,7H,1-4,6H2;2*1H/t5-;;/m0../s1
• InChIKey: GGPNYXIOFZLNKW-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-piperidin-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-piperidin-3-amine dihydrochloride
• Synonyms: (S)-(+)-3-Aminopiperidine dihydrochloride; (3S)-Piperidin-3-amine dihydrochloride; (3S)-3-Aminopiperidine dihydrochloride; (S)-(+)-3-Aminopiperidine dihydrochloride; (S)-3-Piperidinamine dihydrochloride; (S)-(+)-3-氨基哌啶; (S)-(+)-3-氨基哌啶二盐酸盐

Database IDs

• CAS Number: 334618-07-4
• MDL Number: MFCD03427036
• PubChem SID: 24885198; 162034459
• PubChem CID: 16218278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.5423007
• LogD (pH = 7.4): -3.3890278
• Log P: -0.5242977
• Molar Refractivity: 29.8544 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-209 °C; 205-209°C; ca 210°C dec.
• Optical Rotation: +1.6 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C5H12N2 · 2HCl

DETAILS

Sigma Aldrich - 674109

Packaging
1 g in glass bottle
250 mg in glass bottle