(6-Amino-3-pyridinyl)methanol

C₆H₈N₂OCAS 113293-71-3124.14 g/mol

Open in Covalent MOL file

Alcohol Primary amine

Properties

Molecular formula: C₆H₈N₂O
Molar mass: 124.14 g/mol
Exact mass: 124.0637 Da
logP: 0.16Crippen estimate
Polar surface area: 59.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

113293-71-3

SMILES

C1=CC(=NC=C1CO)N

InChIKey

TXPRFSOGPYITOT-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2O/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2,(H2,7,8)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.30 (d, J = 1.8 Hz, 1H), 7.36 (dd, J = 7.7, 1.8 Hz, 1H), 6.47 (d, J = 7.7 Hz, 1H), 4.71 (s, 2H), 3.60 (br s, 2H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.2, 149.2, 135.3, 126.2, 110.5, 65.5.

[M + H]+

[M + H]+ Calcd for C6H9N2O 125.0709

[M + Na]+

[M + Na]+ Calcd for C6H8N2NaO 147.0529

[M − H]−

[M − H]− Calcd for C6H7N2O 123.0564

Elemental analysis

Anal. Calcd for C6H8N2O: C, 58.05; H, 6.50; N, 22.57.