9H-fluoren-9-ylmethyl N-{[(1R,2S)-2-hydroxycyclohexyl]methyl}carbamate

• ChemBase ID: 140783
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NC[C@H]1CCCC[C@@H]1O
• Canonical SMILES: O=C(NC[C@H]1CCCC[C@@H]1O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO3/c24-21-12-6-1-7-15(21)13-23-22(25)26-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-21,24H,1,6-7,12-14H2,(H,23,25)/t15-,21+/m1/s1
• InChIKey: DLDUSAROVXDNNQ-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-{[(1R,2S)-2-hydroxycyclohexyl]methyl}carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-{[(1R,2S)-2-hydroxycyclohexyl]methyl}carbamate
• Synonyms: (1S,2R)-trans-2-(Fmoc-aminomethyl)cyclohexanol; (1S,2R)-反式-2-(Fmoc-氨甲基)环己醇

Database IDs

• CAS Number: 1217461-20-5
• MDL Number: MFCD15144744
• PubChem SID: 162235023
• PubChem CID: 71310521

CALCULATED PROPERTIES

• Acid pKa: 14.833386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.767691
• LogD (pH = 7.4): 3.767691
• Log P: 3.767691
• Molar Refractivity: 101.3143 cm^3
• Polarizability: 40.76343 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Optical Purity: enantiomeric excess: ≥97.5%
• Empirical Formula (Hill Notation): C22H25NO3