(3S,7R)-3-methyl-octahydropyrrolo[1,2-a]piperazin-7-ol

• ChemBase ID: 35375
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N12C(C[C@H](C1)O)CN[C@H](C2)C
• Canonical SMILES: C[C@@H]1NCC2N(C1)C[C@@H](C2)O
• InChI: InChI=1S/C8H16N2O/c1-6-4-10-5-8(11)2-7(10)3-9-6/h6-9,11H,2-5H2,1H3/t6-,7?,8+/m0/s1
• InChIKey: XQEKTFPFYZIXMT-YPVSKDHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7R)-3-methyl-octahydropyrrolo[1,2-a]piperazin-7-ol
• IUPAC Traditional name: (3S,7R)-3-methyl-octahydropyrrolo[1,2-a]piperazin-7-ol
• Synonyms: (3S,7R,8AS)-3-methyloctahydropyrrolo-[1,2-a]pyrazin-7-ol

Database IDs

• CAS Number: 1217985-78-8
• MDL Number: MFCD12027286
• PubChem SID: 160998682
• PubChem CID: 25219674

CALCULATED PROPERTIES

• Acid pKa: 14.835367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.32049
• LogD (pH = 7.4): -3.3474276
• Log P: -0.6113169
• Molar Refractivity: 43.6914 cm^3
• Polarizability: 17.678791 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false