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Heptanoyl glycine

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Name

Heptanoyl glycine

EINECS N/A
CAS No. 23783-23-5 Density 1.054 g/cm3
PSA 69.89000 LogP 1.99790
Solubility N/A Melting Point 98 °C
Formula C9H17NO3 Boiling Point 394.848 °C at 760 mmHg
Molecular Weight 187.239 Flash Point 192.597 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 23783-23-5 (Heptanoyl glycine) Hazard Symbols N/A
Synonyms

Heptanamide, N-(carboxymethyl)-;Glycine,N-heptanoyl- (6CI,8CI);(Heptanoylamino)acetic acid;2-(Heptanoylamino)aceticacid;N-Heptanoylglycine;

Article Data 10

Heptanoyl glycine Specification

The Heptanoyl glycine, with the CAS registry number 23783-23-5, is also known as (Heptanoylamino)acetic acid. It belongs to the product categories of Amino Acids & Derivatives; Diagnostic; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C9H17NO3 and molecular weight is 187.12. What's more, its systematic name is N-Heptanoylglycine. It is an acylglycine present in urniary excretion that can be analyzed and be used as diagnostic tool for metabolic disorders, complementary to organic acids and acylcarnitine profiles.

Physical properties of Heptanoyl glycine are: (1)ACD/LogP: 1.245; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.96; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 48.934 cm3; (15)Molar Volume: 177.658 cm3; (16)Polarizability: 19.399×10-24cm3; (17)Surface Tension: 39.38 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 192.597 °C; (20)Enthalpy of Vaporization: 70.785 kJ/mol; (21)Boiling Point: 394.848 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCC(=O)O)CCCCCC
(2)Std. InChI: InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
(3)Std. InChIKey: RNFCYFVPNIXAHP-UHFFFAOYSA-N 

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