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| CAS No.: | 90365-74-5 |
|---|---|
| Name: | (3S,4S)-1-Benzylpyrrolidine-3,4-diol |
| Molecular Structure: | |
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| Formula: | C11H15NO2 |
| Molecular Weight: | 193.246 |
| Synonyms: | 3,4-Pyrrolidinediol,1-(phenylmethyl)-, (3S-trans)-;(+)-(3S,4S)-1-(Phenylmethyl)-3,4-pyrrolidinediol;(3S,4S)-1-(Phenylmethyl)-3,4-pyrrolidinediol;(3S,4S)-1-Benzylpyrrolidine-3,4-diol;(3S,4S)-N-Benzyl-3,4-dihydroxypyrrolidine;1-Benzyl-3,4-(S,S)-dihydroxypyrrolidine; |
| Density: | 1.27 g/cm3 |
| Melting Point: | 94-100 °C |
| Boiling Point: | 356.2 °C at 760 mmHg |
| Flash Point: | 195.1 °C |
| Appearance: | off-white to light brown powder or needles |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 43.70000 |
| LogP: | 0.16190 |
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Specification
The (3S,4S)-1-Benzylpyrrolidine-3,4-diol, with the CAS registry number 90365-74-5, is also called 3,4-Pyrrolidinediol, 1-(phenylmethyl)-, (3S,4S)-. It is a kind of off-white to light brown powder or needles, and belongs to the following product categories: Pyrrole & Pyrrolidine&Pyrroline; Chiral Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. And the molecular formula of the chemical is C11H15NO2.
The characteristics of (3S,4S)-1-Benzylpyrrolidine-3,4-diol are as followings: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.03; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 8.57; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 54.36 cm3; (15)Molar Volume: 152 cm3; (16)Polarizability: 21.55×10-24cm3; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 195.1 °C; (20)Enthalpy of Vaporization: 63.47 kJ/mol; (21)Boiling Point: 356.2 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H]2CN(Cc1ccccc1)C[C@@H]2O
(2)InChI: InChI=1/C11H15NO2/c13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11-/m0/s1
(3)InChIKey: QJRIUWQPJVPYSO-QWRGUYRKBC