(3S,4S)-1-Benzylpyrrolidine-3,4-diol supplier

Name
(3S,4S)-1-Benzylpyrrolidine-3,4-diol
EINECS
CAS No. 90365-74-5
Article Data42
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point 94-100 °C
Formula C₁₁H₁₅NO₂
Boiling Point 356.2 °C at 760 mmHg
Molecular Weight 193.246
Flash Point 195.1 °C
Transport Information
Appearance off-white to light brown powder or needles
Safety 26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 43.70000
LogP 0.16190

(3S,4S)-1-Benzylpyrrolidine-3,4-diol 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

Product Name

(3S,4S)-1-Benzylpyrrolidine-3,4-diol

(3S,4S)-1-Benzylpyrrolidine-3,4-diol Specification

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