CAS 39977-44-1 Methyl 6-(hydroxymethyl)picolinate (HCID 11513809)

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Basic information

CAS: 39977-44-1
Standard SMILES: COC(=O)c1cccc(CO)n1
InChIKey: DVIUNMLAPDJWHL-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: Methyl 6-(hydroxymethyl)picolinate
IUPAC: methyl 6-(hydroxymethyl)pyridine-2-carboxylate
English name: Methyl-6-hydroxymethyl-2-carboxylate pyridine
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

39977-44-1methyl 6-(hydroxymethyl)picolinateDTXSID80467819RefChem:157714DTXCID70418638809-354-8Methyl 6-(hydroxymethyl)pyridine-2-carboxylateMethyl-6-hydroxymethyl-2-carboxylate pyridineMethyl 6-(hydroxymethyl)-2-pyridinecarboxylateMFCD03840850Methyl 6-hydroxymethyl-2-pyridine carboxylic acid6-HYDROXYMETHYL-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Show more names

Methyl 6-(hydroxymethyl)Methyl-6-hydroxymethyl-2-carboxylate6-(hydroxymethyl)-2-pyridinecarboxylateMETHYL-6-HYDROXYMETHYL-2-PYRIDINE-CARBOXYLATE2-hydroxymethylpyridine-6-carboxylic acid methyl ester

SCHEMBL1839782-(Hydroxymethyl)-6-methoxycarbonylpyridinemethyl 6-hydroxymethylpyridine-2-carboxylateEN300-128737AMY303236-(hydroxymethyl)-2-pyridinecarboxylic acid methyl ester2-PYRIDINECARBOXYLIC ACID, 6-(HYDROXYMETHYL)-, METHYL ESTERA824831

Database identifiers

CAS: 39977-44-1
PubChem CID: 11513809
DTXSID: DTXSID80467819
EC Number: 809-354-8
Nikkaji: J2.536.171G

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 178 °C · 178 °C
Boiling point: 327.3 · 327.3±32.0 °C(Predicted)
Density: 1.244 · 1.244
storage temp.: Inert atmosphere,Room Temperature
pka: 13.03 · 13.03±0.10(Predicted)
form: Solid
color: White
InChI: InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3
InChIKey: DVIUNMLAPDJWHL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC(CO)=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

UsesMethyl 6-(Hydroxymethyl)-2-pyridinecarboxylate is a chemical compound used in the synthesis of Losartan (L470500) derivatives as AT1 antagonists in the preparation of antihypertensive agents. Also used to prepare telomerase inhibitors for in vivo inhibitory activity.