CAS No.173340-26-6,Carbamic acid, (3-pyrrolidinylmethyl)-, 1,1-dimethylethyl ester, (S)- (9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	173340-26-6
Name:	Carbamic acid, (3-pyrrolidinylmethyl)-, 1,1-dimethylethyl ester, (S)- (9CI)
Article Data:	2

Formula:	C₁₀H₂₀N₂O₂
Molecular Weight:	200.281
Synonyms:	(S)-3-N-Boc-aminomethyl pyrrolidine;(S)-tert-butyl pyrrolidin-3-ylmethylcarbamate;Carbamic acid, N-[(3S)-3-pyrrolidinylmethyl]-, 1,1-dimethylethyl ester;tert-Butyl [(3S)-pyrrolidin-3-ylmethyl]carbamate;
Density:	0.998 g/cm³
Boiling Point:	303.932 °C at 760 mmHg
Flash Point:	137.613 °C
PSA:	50.36000
LogP:	1.84030

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Specification

The Carbamic acid, (3-pyrrolidinylmethyl)-, 1,1-dimethylethyl ester, (S)- (9CI), with the CAS registry number 173340-26-6, has the systematic name of tert-butyl [(3S)-pyrrolidin-3-ylmethyl]carbamate. It belongs to the product category of N-BOC. And the molecular formula of the chemical is C₁₀H₂₀N₂O₂.

The characteristics of Carbamic acid, (3-pyrrolidinylmethyl)-, 1,1-dimethylethyl ester, (S)- (9CI) are as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -1.78; (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): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 54.98 cm³; (15)Molar Volume: 200.6 cm³; (16)Polarizability: 21.79×10^-24cm³; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 0.997 g/cm³; (19)Flash Point: 137.6 °C; (20)Enthalpy of Vaporization: 54.43 kJ/mol; (21)Boiling Point: 303.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000902 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC[C@@H]1CNCC1
(2)InChI: InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-7-8-4-5-11-6-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
(3)InChIKey: WIEJVMZWPIUWHO-QMMMGPOBBN