(1S)-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 69262
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: [C@@H]1(CCc2ccccc12)N
• Canonical SMILES: N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1
• InChIKey: XJEVHMGJSYVQBQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: (1S)-2,3-dihydro-1H-inden-1-amine
• Synonyms: (1S)-2,3-Dihydro-1H-inden-1-amine; (1S)-(+)-1-Aminoindane; (S)-(+)-1-Aminoindane; (S)-(+)-1-Aminoindane; (S)-(+)-1-Indanamine; (S)-(+)-1-Aminoindan; (1S)-2,3-dihydro-1H-inden-1-amine; (S)-2,3-Dihydro-1H-inden-1-amine; (S)-(+)-1-胺基茚满; (S)-(+)-1-茚胺; (S)-(+)-1-氨基茚满

Database IDs

• CAS Number: 61341-86-4
• MDL Number: MFCD00216670
• Beilstein Number: 2206708
• PubChem SID: 162034989; 24846035; 24868175
• PubChem CID: 7000084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3644532
• LogD (pH = 7.4): -0.62883526
• Log P: 1.6432385
• Molar Refractivity: 42.1122 cm^3
• Polarizability: 16.613792 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225°C; 96-97 °C/8 mmHg(lit.); 96-97°C
• Flash Point: 201.2 °F; 94 °C; 94°C; 94°C(201°F)
• Density: 1.038; 1.038 g/mL at 25 °C(lit.)
• Refractive Index: 1.5620; n20/D 1.562; n20/D 1.562(lit.)
• Optical Rotation: [α]20/D +16.5°, c = 1.5 in methanol; [α]20/D +17.0±1.5°, c = 1.5% in methanol; +16.5 (c=1.5 in methanol)
• Hydrophobicity(logP): 1.508

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-52/53
• Safety Statements: 26-36-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... MAOA(4128), MAOB(4129)

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 95%; 95+%; 97%; 98%; 99%; ChiPros 99+%, ee 99+%
• Grade: produced by BASF; purum
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C9H11N

DETAILS

Sigma Aldrich - 727083

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

Sigma Aldrich - 445355

Packaging
1 g in glass bottle
250 mg in glass bottle