CAS 21543-49-7 (6-Chloropyridin-3-yl)methanol (HCID 177161)

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Basic information

CAS: 21543-49-7
Standard SMILES: OCc1ccc(Cl)nc1
InChIKey: GOXYBEXWMJZLJB-UHFFFAOYSA-N
Molecular formula: C6H6ClNO
Average molar mass: 143.57 g/mol
Monoisotopic mass: 143.0137915

Names & identifiers

Preferred name: (6-Chloropyridin-3-yl)methanol
IUPAC: (6-chloro-3-pyridinyl)methanol
English name: 2-Chloro-5-hydroxymethylpyridine
Molecular formula: C6H6ClNO
Molecular weight: 143.57

Names & synonyms

21543-49-7(6-chloropyridin-3-yl)methanolDTXSID20175880RefChem:209733DTXCID7098371628-017-42-Chloro-5-hydroxymethylpyridine2-Chloro-5-(hydroxymethyl)pyridine6-Chloro-3-pyridinemethanol2-Chloro-5-pyridinemethanol(6-Chloro-3-pyridinyl)methanol6-Chloropyridine-3-methanol

Show more names

oro-3-pyridinyLLazabemide Impurity 1302-Chloro-5-Hydroxymethyl3-PyridineMethanol,6-chloro-(6-Chlorpyridin-3-yl)methanol

3-PYRIDINEMETHANOL, 6-CHLORO-MFCD010752266-chloro-3-pyridylmethanol5-hydroxymethyl-2-chloropyridine(6-chloro-3-pyridyl)methanol6-CHLORO-3-(HYDROXYMETHYL)PYRIDINE6-chloro-3-pyridinecarbinolXD33A4CCQ8

Database identifiers

CAS: 21543-49-7
PubChem CID: 177161
DTXSID: DTXSID20175880
UNII: XD33A4CCQ8
EC Number: 628-017-4
Nikkaji: J831.777A

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 89

Physicochemical properties

Melting point: 51 · 51-54 °C (lit.)
Boiling point: 120 °C · 120°C 0,4mm
Density: 1.28 · 1.280
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: Powder or Low Melting Solid
pka: 13.32 · 13.32±0.10(Predicted)
color: White to brown
BRN: 1525126 · 1525126
InChI: InChI=1S/C6H6ClNO/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2
InChIKey: GOXYBEXWMJZLJB-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC=C1CO
CAS DataBase Reference: 21543 · 21543-49-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationCommission Regulation No 844/2012

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Regulatory information

Regulatory InformationCommission Regulation No 844/2012

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning

Chemistry & industry

Applications · 1 item

Uses2-Chloro-5-hydroxymethylpyridine is a metabolite of the active substance 2-chloro-5,6-dihydroxymethylpyridine (mk-0674), which has been shown to inhibit cytochrome P450 enzymes. It is found in urine samples from patients treated with mk-0674 and can be used to monitor the efficacy of treatment.