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Boc-L-citrulline

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Name

Boc-L-citrulline

EINECS N/A
CAS No. 45234-13-7 Density 1.212 g/cm3
PSA 130.75000 LogP 1.89490
Solubility N/A Melting Point ~60 °C
Formula C11H21N3O5 Boiling Point 483 °C at 760 mmHg
Molecular Weight 275.305 Flash Point 245.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 45234-13-7 (BOC-CIT-OH) Hazard Symbols IrritantXi
Synonyms

N-(tert-Butoxycarbonyl)citrulline;Boc-L-citrulline;N-Boc-Cit-OH;

Article Data 5

Boc-L-citrulline Specification

The CAS register number of Boc-L-citrulline is 45234-13-7. It also can be called as N-Boc-Cit-OH and the systematic name about this chemical is N2-(tert-butoxycarbonyl)-N5-carbamoyl-L-ornithine. The molecular formula about this chemical is C11H21N3O5 and the molecular weight is 275.30.

Physical properties about Boc-L-citrulline are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -3.26; (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: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 79.39Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 67.02 cm3; (15)Molar Volume: 227 cm3; (16)Polarizability: 26.57x10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Enthalpy of Vaporization: 81.93 kJ/mol; (19)Boiling Point: 483 °C at 760 mmHg; (20)Vapour Pressure: 1.17E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCNC(=O)N
(2)InChI: InChI=1/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m0/s1
(3)InChIKey: CMJCWQISQGNHHI-ZETCQYMHBN
(4)Std. InChI: InChI=1S/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m0/s1
(5)Std. InChIKey: CMJCWQISQGNHHI-ZETCQYMHSA-N

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