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CAS No.: | 192804-36-7 |
---|---|
Name: | (4-CBZ-AMINOPHENYL)BORONIC ACID |
Molecular Structure: | |
Formula: | C14H14BNO4 |
Molecular Weight: | 271.08 |
Synonyms: | 2-Pyrrolidinemethanesulfonicacid, (S)-; |
Density: | 1.28 g/cm3 |
Melting Point: | 168-169 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 78.79000 |
LogP: | 1.18810 |
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The 2-Pyrrolidinemethanesulfonicacid, (2S)-, with the CAS registry number 192804-36-7, is also known as 4-(Benzyloxycarbonylamino)phenylboronic acid. It belongs to the product categories of N-CBZ; Amines; Blocks; BoronicAcids. This chemical's molecular formula is C14H14BNO4 and molecular weight is 271.08. Its IUPAC name is called [4-(phenylmethoxycarbonylamino)phenyl]boronic acid.
Physical properties of 2-Pyrrolidinemethanesulfonicacid, (2S)-: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.32; (4)ACD/BCF (pH 5.5): 35.69; (5)ACD/BCF (pH 7.4): 33.91; (6)ACD/KOC (pH 5.5): 449.66; (7)ACD/KOC (pH 7.4): 427.19; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 72.76 cm3; (13)Molar Volume: 210.6 cm3; (14)Surface Tension: 56.5 dyne/cm; (15)Density: 1.28 g/cm3.
Uses of 2-Pyrrolidinemethanesulfonicacid, (2S)-: it can be used to produce [4-(2-acetyl-pyrrol-1-yl)-phenyl]-carbamic acid benzyl ester at temperature of 20 °C. This reaction will need reagent Cu(OAc)2, pyridine, air and solvent CH2Cl2 with reaction time of 2 days. The yield is about 31%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CC=C(C=C1)NC(=O)OCC2=CC=CC=C2)(O)O
(2)InChI: InChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
(3)InChIKey: KYCQBMOJDXVNIC-UHFFFAOYSA-N