(2S)-2-amino-3-(2-aminoethoxy)propanoic acid hydrochloride

• ChemBase ID: 137660
• Molecular Formular: C5H13ClN2O3
• Molecular Mass: 184.62132
• Monoisotopic Mass: 184.06146997
• SMILES: C(COC[C@@H](C(=O)O)N)N.Cl
• Canonical SMILES: N[C@H](C(=O)O)COCCN.Cl
• InChI: InChI=1S/C5H12N2O3.ClH/c6-1-2-10-3-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1
• InChIKey: OVHJSRSTAWFIIF-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2-aminoethoxy)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(2-aminoethoxy)propanoic acid hydrochloride
• Synonyms: (S)-(+)-2-Amino-3-(2-aminoethoxy)propanoic acid monohydrochloride; (S)-(+)-2-氨基-3-(2-氨基乙氧基)丙酸 单盐酸盐

Database IDs

• CAS Number: 118021-35-5
• MDL Number: MFCD01631149
• PubChem SID: 24873512; 162231922
• PubChem CID: 16213721

CALCULATED PROPERTIES

• Acid pKa: 2.335478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.8604283
• LogD (pH = 7.4): -5.3828483
• Log P: -4.296196
• Molar Refractivity: 34.742 cm^3
• Polarizability: 14.277121 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C(lit.)
• Optical Rotation: [α]22/D +4°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 98%
• Linear Formula: H2NCH2CH2OCH2CH(NH2)CO2H·HCl