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

• ChemBase ID: 140502
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1ccc(cc1)CO[C@H]1CCC[C@@H]1N
• Canonical SMILES: N[C@H]1CCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/t11-,12-/m0/s1
• InChIKey: JIMSXLUBRRQALI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(benzyloxy)cyclopentan-1-amine
• IUPAC Traditional name: (1S,2S)-2-(benzyloxy)cyclopentan-1-amine
• Synonyms: (1S,2S)-1-Amino-2-benzyloxycyclopentane; (1S-trans)-2-(Phenylmethoxy)cyclopentanamine; (1S,2S)-(+)-2-Benzyloxycyclopentylamine; (1S)-trans-2-(Phenylmethoxy)cyclopentanamine; (1S,2S)-trans-2-Benzyloxycyclopentylamine; (1S,2S)-1-Amino-2-benzyloxycyclopentane; (1S,2S)-(+)-2-苄氧基环戊胺; (1S)-反-2-(苯基甲氧基)环戊胺; (1S,2S)-(+)-2-苄氧基环戊胺; (1S,2S)-反-2-苄氧基环戊胺

Database IDs

• CAS Number: 181657-57-8
• MDL Number: MFCD01075751
• Beilstein Number: 9554058
• PubChem SID: 162234746
• PubChem CID: 11908836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98693466
• LogD (pH = 7.4): -0.26756698
• Log P: 2.021939
• Molar Refractivity: 57.0573 cm^3
• Polarizability: 22.882162 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23°C
• Boiling Point: 90-93°C/0.23mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.983
• Refractive Index: 1.5305
• Optical Rotation: +57.5 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314; H314-H318
• GHS Precautionary statements: P280-P264-P305+P351+P338-P321-P309-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (GC); ≥99%; ≥99.0% (GC); 98%; ChiPros 99+%, ee 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98%; enantiomeric excess: ≥99.0%
• Impurities: ≤5% water
• Empirical Formula (Hill Notation): C12H17NO

DETAILS

Sigma Aldrich - 726494

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

Sigma Aldrich - 671649

Packaging
1 g in glass bottle
250 mg in glass bottle