(1S)-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 68682
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: [C@@H]1(CCCc2ccccc12)N
• Canonical SMILES: N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m0/s1
• InChIKey: JRZGPXSSNPTNMA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: (1S)-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (S)-1,2,3,4-Tetrahydro-1-naphthylamine; (S)-1,2,3,4-Tetrahydronaphthalen-1-amine; (S)-(+)-1,2,3,4-Tetrahydro-1-naphthylamine; (S)-(+)-1-Aminotetralin; (S)-1,2,3,4-Tetrahydro-1-naphthalenamine; (S)-1,2,3,4-Tetrahydro-1-naphthylamine; (1S)-1,2,3,4-Tetrahydro-1-naphthalenylamine; (S)-(+)-1,2,3,4-Tetrahydro-1-aminonaphthalene; (1S)-1,2,3,4-Tetrahydronaphthalen-1-amine; S-(+)-1-Aminotetrahydronaphthalene; (S)-1-Amino-1,2,3,4-tetrahydronaphthalene; (S)-(+)-1-AminoTetralin®; (S)-(+)-1-Aminotetraline; (S)-(+)-1,2,3,4-Tetrahydro-1-naphthylamine; (S)-(+)-1-氨基四氢化萘; (S)-(+)-1,2,3,4-四氢-1-萘胺

Database IDs

• CAS Number: 23357-52-0
• EC Number: 000-000-0
• MDL Number: MFCD00671630
• Beilstein Number: 2360279
• PubChem SID: 24885002; 162034412
• PubChem CID: 7058074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92047
• LogD (pH = 7.4): -0.19281884
• Log P: 2.0878072
• Molar Refractivity: 46.7132 cm^3
• Polarizability: 18.460941 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/8mm; 250 °C
• Flash Point: >110°C(230°F)
• Density: 1.010 g/mL at 25 °C; 1.035
• Refractive Index: 1.5645; n20/D 1.565

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Irritant (Xi)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-51/53; 36/37/38
• Safety Statements: 26-36/37/39-45-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H411; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338-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 3

Product Information

• Purity: ≥98.5% (GC); 95+%; 97%; 98%; 99%; ChiPros® 99+%, ee 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Linear Formula: (C10H11)NH2

DETAILS

Sigma Aldrich - 668796

Packaging
5, 25 g in glass bottle
Legal Information
Tetralin is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 726540

Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE
Tetralin is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A629950

A chiral amine derivative used in studies of real-time chiral discrimination of enantiomers as well as in studies of kinetic resolution of chiral amines with ω-transaminase using an enzyme-membrane reactor.

REFERENCES

• Su, W.C. et al.: Biosens. Bioelec., 25, 488 (2009)
• Shin, J. et al.: Biotech. Bioeng., 73, 179 (2009)