[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

HCID 776757
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Basic information

CAS
18881-17-9
Standard SMILES
OC[C@@H]1Cc2ccccc2CN1
InChIKey
ZSKDXMLMMQFHGW-JTQLQIEISA-N
Molecular formula
C10H13NO
Average molar mass
163.22 g/mol
Monoisotopic mass
163.09971404

Names & identifiers

Preferred name
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
IUPAC
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
English name
(S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-METHANOL
Molecular formula
C10H13NO
Molecular weight
163.22

Names & synonyms

[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanolZSKDXMLMMQFHGW-JTQLQIEISA-DTXSID30354588(S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol((3S)-1,2,3,4-tetrahydroisoquinolin-3-yl)methanolRefChem:390077DTXCID00305648626-104-1InChI=1/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s118881-17-9(S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol(S)-(1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol
Show more names
Tic-olin-3-yL)-methanoL(S)-Tetrahydroisoquinolinyl-3-methanol(S)-1,2,3,4-TETRAHYDROISOQUINOLYLMETHAN-3-OL(S)-1,2,3,4-tetrahydroisoquinolne-3-methanol(3S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol(S)-1,2,3,4-Tetrahydro-3-isoquinolinylmethanol3-HYDROXYMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE
(3s)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanolMFCD01631316CHEMBL614893-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (3S)-AC-23785(35)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-1,2,3,4-tetrahydroisoquinoline-3-yl-methanol

Database identifiers

CAS
18881-17-9
PubChem CID
776757
DTXSID
DTXSID30354588
ChEMBL
CHEMBL61489
EC Number
626-104-1
Nikkaji
J502.729B

Properties

Computed structural properties

XLogP
0.7
Topological polar surface area
32.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
114 · 114-116 °C(lit.)
Boiling point
290.31 °C · 290.31°C (rough estimate)
Density
1.0508 · 1.0508 (rough estimate)
refractive index
-97 ° · -97 ° (C=0.2, MeOH)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
pka
14.57 · 14.57±0.10(Predicted)

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 42 reports by companies from 5 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

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

17 records
New reaction record

Compound notes

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