(2S)-2-amino-2-cyclopropylacetic acid

• ChemBase ID: 142989
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1CC1[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)C1CC1
• InChI: InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)/t4-/m0/s1
• InChIKey: BUSBCPMSNBMUMT-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-cyclopropylacetic acid
• IUPAC Traditional name: (S)-amino(cyclopropyl)acetic acid
• Synonyms: (S)-Amino-cyclopropylacetic acid; L-α-Cyclopropylglycine; (S)-2-Amino-2-cyclopropylacetic acid; (S)-环丙氨基乙酸; L-α-环丙基甘氨酸

Database IDs

• CAS Number: 49606-99-7
• MDL Number: MFCD06659116
• Beilstein Number: 5728866
• PubChem SID: 162237215
• PubChem CID: 1501944

CALCULATED PROPERTIES

• Acid pKa: 2.3996596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.417369
• LogD (pH = 7.4): -2.4197395
• Log P: -2.4172468
• Molar Refractivity: 27.6907 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +101±4°, c = 1% in 1 M HCl

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: 94.0-106.0% (NT); 95%; 95+%; 98%
• Impurities: ≤5.0% water
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 712051

Packaging
100 mg in glass bottle