(2R)-2-(benzylamino)butan-1-ol

• ChemBase ID: 124884
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(Cc1ccccc1)[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NCc1ccccc1)CO
• InChI: InChI=1S/C11H17NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-/m1/s1
• InChIKey: PGFBTQBTIYCCFJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(benzylamino)butan-1-ol
• IUPAC Traditional name: (2R)-2-(benzylamino)butan-1-ol
• Synonyms: (R)-(-)-2-Benzylamino-1-butanol; (R)-2-(benzylamino)butan-1-ol; (R)-(-)-2-(苄氨基)-1-丁醇

Database IDs

• CAS Number: 6257-49-4
• MDL Number: MFCD00085354
• PubChem SID: 162219237
• PubChem CID: 927306

CALCULATED PROPERTIES

• Acid pKa: 15.120474
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3799549
• LogD (pH = 7.4): -0.22486874
• Log P: 1.78059
• Molar Refractivity: 54.5411 cm^3
• Polarizability: 21.701448 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 99%

DETAILS

InterBioScreen - BB_SC-9756

R-isomer