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23783-23-5

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Basic Information
CAS No.: 23783-23-5
Name: Heptanoyl glycine
Article Data: 10
Molecular Structure:
Molecular Structure of 23783-23-5 (Heptanoyl glycine)
Formula: C9H17NO3
Molecular Weight: 187.239
Synonyms: Heptanamide, N-(carboxymethyl)-;Glycine,N-heptanoyl- (6CI,8CI);(Heptanoylamino)acetic acid;2-(Heptanoylamino)aceticacid;N-Heptanoylglycine;
Density: 1.054 g/cm3
Melting Point: 98 °C
Boiling Point: 394.848 °C at 760 mmHg
Flash Point: 192.597 °C
PSA: 69.89000
LogP: 1.99790
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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