(2S)-2-azido-3-(1H-indol-3-yl)propanoic acid; cyclohexanamine

• ChemBase ID: 142184
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N4O2.C6H13N/c12-15-14-10(11(16)17)5-7-6-13-9-4-2-1-3-8(7)9;7-6-4-2-1-3-5-6/h1-4,6,10,13H,5H2,(H,16,17);6H,1-5,7H2/t10-;/m0./s1
• InChIKey: CONRNQTWYKMOCC-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-3-(1H-indol-3-yl)propanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-3-(1H-indol-3-yl)propanoic acid; cyclohexylamine
• Synonyms: L-Azidotryptophan cyclohexylammonium salt; N3-Trp-OH CHA salt; (S)-2 Azido-3-(3-indolyl)propionic acid cyclohexylammonium salt; L-叠氮色氨酸 环己铵盐; N3-Trp-OH CHA 盐; (S)-2-叠氮-3-(3-吲哚基)丙酸 环己铵盐

Database IDs

• CAS Number: 1217481-78-1
• MDL Number: MFCD11223832
• PubChem SID: 162236414
• PubChem CID: 66519950

CALCULATED PROPERTIES

• Acid pKa: 4.0115056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4911193
• LogD (pH = 7.4): -1.1628757
• Log P: 2.1036034
• Molar Refractivity: 60.8378 cm^3
• Polarizability: 23.824772 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -45.0±2.0°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Compostion: carbon, 60.7-63.2%; nitrogen, 20.8-21.7%
• Empirical Formula (Hill Notation): C11H10N4O2 · C6H13N

DETAILS

Sigma Aldrich - 714259

Packaging
250 mg in glass bottle