(1S,2S)-2-amino-1,2-dihydronaphthalen-1-ol hydrochloride

• ChemBase ID: 143023
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: c1ccc2c(c1)C=C[C@@H]([C@H]2O)N.Cl
• Canonical SMILES: N[C@H]1C=Cc2c([C@@H]1O)cccc2.Cl
• InChI: InChI=1S/C10H11NO.ClH/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;/h1-6,9-10,12H,11H2;1H/t9-,10-;/m0./s1
• InChIKey: KZEOPJJQWXUEOS-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1,2-dihydronaphthalen-1-ol hydrochloride
• IUPAC Traditional name: (1S,2S)-2-amino-1,2-dihydronaphthalen-1-ol hydrochloride
• Synonyms: (1S,2S)-trans-2-Amino-1,2-dihydro-1-naphthol hydrochloride; (1S,2S)-反式-2-氨基-1,2-二氢-1-萘酚 盐酸盐

Database IDs

• CAS Number: 904930-22-9
• MDL Number: MFCD16621422
• PubChem SID: 162237247
• PubChem CID: 71310850

CALCULATED PROPERTIES

• Acid pKa: 13.762293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9586935
• LogD (pH = 7.4): -0.5247128
• Log P: 0.88958937
• Molar Refractivity: 49.0373 cm^3
• Polarizability: 18.952747 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96%; ≥96.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C10H11NO · HCl

DETAILS

Sigma Aldrich - 714011

Packaging
250 mg in glass bottle