1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol

• ChemBase ID: 47608
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1(c2c(N)cccc2Cl)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1c(N)cccc1Cl
• InChI: InChI=1S/C10H13ClN2O/c11-8-2-1-3-9(12)10(8)13-5-4-7(14)6-13/h1-3,7,14H,4-6,12H2
• InChIKey: LCLKHRIVEVLKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol
• Synonyms: 1-(2-Amino-6-chlorophenyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13561443
• PubChem SID: 162052371
• PubChem CID: 53407942

CALCULATED PROPERTIES

• Acid pKa: 14.83248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1118064
• LogD (pH = 7.4): 1.114474
• Log P: 1.1145083
• Molar Refractivity: 58.8507 cm^3
• Polarizability: 21.751804 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false