(1S,2S)-2-(benzyloxy)cyclohexan-1-amine

• ChemBase ID: 140498
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1ccc(cc1)CO[C@H]1CCCC[C@@H]1N
• Canonical SMILES: N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m0/s1
• InChIKey: NTHNRYLIXJZHRZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(benzyloxy)cyclohexan-1-amine
• IUPAC Traditional name: (1S,2S)-2-(benzyloxy)cyclohexan-1-amine
• Synonyms: (1S,2S)-(+)-1-Amino-2-benzyloxycyclohexane; (1S-trans)-(+)-2-(Phenylmethoxy)cyclohexanamine; (1S,2S)-(+)-2-Benzyloxycyclohexylamine; (1S)-trans-2-(Phenylmethoxy)cyclohexanamine; (1S,2S)-1-Amino-2-benzyloxycyclohexane; (1S,2S)-trans-2-Benzyloxycyclohexylamine; (1S,2S)-2-(Benzyloxy)cyclohexanamine; (1S,2S)-(+)-2-苄氧基环己胺; (1S)-反式-2-(苯基甲氧基)环己胺; (1S,2S)-1-氨基-2-苄氧基环己烷; (1S,2S)-反式-2-苄氧基环己胺

Database IDs

• CAS Number: 216394-07-9
• MDL Number: MFCD01075753
• Beilstein Number: 8981794
• PubChem SID: 162234742
• PubChem CID: 11908838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54236853
• LogD (pH = 7.4): 0.17696291
• Log P: 2.4665077
• Molar Refractivity: 61.6583 cm^3
• Polarizability: 24.728233 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/0.08mm
• Flash Point: >110°C(230°F)
• Density: 1.02
• Refractive Index: 1.5275
• Optical Rotation: +85 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.5% (GC); ≥98.5% (GC); 96%; 97%; 98%; 99%; ChiPros 99+%, ee 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%; enantiomeric excess: 98% (HPLC)
• Empirical Formula (Hill Notation): C13H19NO

DETAILS

Sigma Aldrich - 671207

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 726524

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE