(2S)-2-(propan-2-yl)piperazine dihydrochloride

• ChemBase ID: 77777
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: N1CCNC[C@@H]1C(C)C.Cl.Cl
• Canonical SMILES: CC([C@@H]1NCCNC1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c1-6(2)7-5-8-3-4-9-7;;/h6-9H,3-5H2,1-2H3;2*1H/t7-;;/m1../s1
• InChIKey: YSTRELSNCHRZSI-XCUBXKJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(propan-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: (2S)-2-isopropylpiperazine dihydrochloride
• Synonyms: (2S)-2-(Prop-2-yl)piperazine dihydrochloride; (2S)-2-Isopropylpiperazine dihydrochloride; (S)-2-isopropylpiperazine dihydrochloride

Database IDs

• CAS Number: 128427-06-5
• MDL Number: MFCD07373043
• PubChem SID: 162042646
• PubChem CID: 57373131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8976362
• LogD (pH = 7.4): -1.758618
• Log P: 0.57526344
• Molar Refractivity: 38.8632 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%